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CHEMBRIDGE-ZINC02212354

 MMsINC code: MMs00704527
Type: Ionized
Formula: C19H24N5O+
SMILES:   O1CC[NH+](CC1)CCn1c2c(nc1NCc1ncccc1)cccc2
InChI:   InChI=1/C19H23N5O/c1-2-7-18-17(6-1)22-19(21-15-16-5-3-4-8-20-16)24(18)10-9-23-11-13-25-14-12-23/h1-8H,9-15H2,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -2.92445  SlogP: 1.4913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102963  Sterimol/B1: 2.46641  Sterimol/B2: 3.02325  Sterimol/B3: 4.20487
  Sterimol/B4: 11.6329  Sterimol/L: 13.9652 
 
 Surface and Volume Properties
  Accessible surface: 629.067  Positive charged surface: 463.794  Negative charged surface: 165.273  Volume: 342.75
  Hydrophobic surface: 540.82  Hydrophilic surface: 88.247
 
 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:


MMs00704526
CHEMBRIDGE-ZINC02212354