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CHEMDIV-ZINC04960441

 MMsINC code: MMs00974009
Type: Ionized
Formula: C23H27N4O2+
SMILES:   O(CC)c1ccc(NC(=O)c2cnn(c2C2CC[NH2+]CC2)-c2ccccc2)cc1
InChI:   InChI=1/C23H26N4O2/c1-2-29-20-10-8-18(9-11-20)26-23(28)21-16-25-27(19-6-4-3-5-7-19)22(21)17-12-14-24-15-13-17/h3-11,16-17,24H,2,12-15H2,1H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.24381  SlogP: 2.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395668  Sterimol/B1: 3.13966  Sterimol/B2: 3.97628  Sterimol/B3: 4.77308
  Sterimol/B4: 5.50371  Sterimol/L: 21.079 
 
 Surface and Volume Properties
  Accessible surface: 689.537  Positive charged surface: 481.856  Negative charged surface: 207.682  Volume: 394.625
  Hydrophobic surface: 592.486  Hydrophilic surface: 97.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00974008
CHEMDIV-ZINC04960441