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NCID-ZINC05385953

 MMsINC code: MMs02457521
Type: Ionized
Formula: C21H25N7O6-2
SMILES:   O=C1NC(=NC=2NCC(N(C1=2)C)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])
C(=O)[O-])N
InChI:   InChI=1/C21H27N7O6/c1-27(10-13-9-23-17-16(28(13)2)19(32)26-21(22)25-17)12-5-3-11(4-6-12)18(31)24-14(20(33)34)7-8-15(29)30/h3-6,13-14H,7-10H2,1-2H3,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/p-2/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.474 g/mol  logS: -3.31194  SlogP: -3.9816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655101  Sterimol/B1: 3.27458  Sterimol/B2: 3.33025  Sterimol/B3: 6.26433
  Sterimol/B4: 6.68021  Sterimol/L: 20.3763 
 
 Surface and Volume Properties
  Accessible surface: 737.349  Positive charged surface: 474.287  Negative charged surface: 263.062  Volume: 420
  Hydrophobic surface: 324.182  Hydrophilic surface: 413.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02457520
NCID-ZINC05385953