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CHEMDIV-ZINC04952198

 MMsINC code: MMs00972463
Type: Ionized
Formula: C21H29N6O3+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCO)CN1CC[NH+](CC1)Cc1ccccc1)C
InChI:   InChI=1/C21H28N6O3/c1-24-19-18(20(29)23-21(24)30)27(8-5-13-28)17(22-19)15-26-11-9-25(10-12-26)14-16-6-3-2-4-7-16/h2-4,6-7,28H,5,8-15H2,1H3,(H,23,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -2.28706  SlogP: 0.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679512  Sterimol/B1: 2.50053  Sterimol/B2: 2.69815  Sterimol/B3: 5.06054
  Sterimol/B4: 10.0689  Sterimol/L: 17.643 
 
 Surface and Volume Properties
  Accessible surface: 703.294  Positive charged surface: 528.346  Negative charged surface: 174.949  Volume: 402.25
  Hydrophobic surface: 496.97  Hydrophilic surface: 206.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00972462
CHEMDIV-ZINC04952198