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NCID-ZINC05385588

 MMsINC code: MMs02457410
Type: Ionized
Formula: C21H23N7O6-2
SMILES:   O=C1NC(=NC=2NCC3N(C1=2)CCN(C3)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])
C(=O)[O-])N
InChI:   InChI=1/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-8-7-27(10-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(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)=126.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.458 g/mol  logS: -3.46078  SlogP: -4.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104027  Sterimol/B1: 2.97441  Sterimol/B2: 4.36938  Sterimol/B3: 6.23214
  Sterimol/B4: 6.72064  Sterimol/L: 19.1992 
 
 Surface and Volume Properties
  Accessible surface: 713.326  Positive charged surface: 450.984  Negative charged surface: 262.343  Volume: 408.875
  Hydrophobic surface: 292.717  Hydrophilic surface: 420.609
 
 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:


MMs02457409
NCID-ZINC05385588