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CHEMBRIDGE-ZINC02212354

 MMsINC code: MMs00704526
Type: Neutral
Formula: C19H23N5O
SMILES:   O1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -2.94884  SlogP: 2.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097552  Sterimol/B1: 2.46889  Sterimol/B2: 3.15131  Sterimol/B3: 4.27377
  Sterimol/B4: 11.5576  Sterimol/L: 14.1919 
 
 Surface and Volume Properties
  Accessible surface: 626.358  Positive charged surface: 457.717  Negative charged surface: 168.641  Volume: 338.625
  Hydrophobic surface: 558.545  Hydrophilic surface: 67.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00704527
CHEMBRIDGE-ZINC02212354