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CHEMBRIDGE-ZINC01132968

 MMsINC code: MMs00667693
Type: Neutral
Formula: C24H25N5O
SMILES:   O1CCN(CC1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H25N5O/c1-3-7-19(8-4-1)21-17-29(20-9-5-2-6-10-20)24-22(21)23(26-18-27-24)25-11-12-28-13-15-30-16-14-28/h1-10,17-18H,11-16H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -6.25604  SlogP: 3.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406619  Sterimol/B1: 2.34923  Sterimol/B2: 3.21149  Sterimol/B3: 3.3893
  Sterimol/B4: 10.0343  Sterimol/L: 19.64 
 
 Surface and Volume Properties
  Accessible surface: 691.418  Positive charged surface: 486.266  Negative charged surface: 200.53  Volume: 395.875
  Hydrophobic surface: 607.768  Hydrophilic surface: 83.65
 
 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


MMs00667694
CHEMBRIDGE-ZINC01132968