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IBS-ZINC04039425

 MMsINC code: MMs01876587
Type: Neutral
Formula: C18H19N5O
SMILES:   o1c2c(nc(nc2NCCCn2ccnc2)CC)c2c1cccc2
InChI:   InChI=1/C18H19N5O/c1-2-15-21-16-13-6-3-4-7-14(13)24-17(16)18(22-15)20-8-5-10-23-11-9-19-12-23/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -4.34467  SlogP: 3.90347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338914  Sterimol/B1: 2.56394  Sterimol/B2: 3.01819  Sterimol/B3: 4.15804
  Sterimol/B4: 10.0697  Sterimol/L: 18.1147 
 
 Surface and Volume Properties
  Accessible surface: 622.057  Positive charged surface: 447.347  Negative charged surface: 168.74  Volume: 313.625
  Hydrophobic surface: 496.802  Hydrophilic surface: 125.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.