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CHEMDIV-ZINC07000482

 MMsINC code: MMs01069337
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1ccc(cc1)CC)c1cnn(c1C1CCNCC1)-c1c(cccc1C)C
InChI:   InChI=1/C25H30N4O/c1-4-19-8-10-21(11-9-19)28-25(30)22-16-27-29(23-17(2)6-5-7-18(23)3)24(22)20-12-14-26-15-13-20/h5-11,16,20,26H,4,12-15H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.20069  SlogP: 4.77081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798341  Sterimol/B1: 3.57354  Sterimol/B2: 5.18955  Sterimol/B3: 5.36924
  Sterimol/B4: 5.68602  Sterimol/L: 19.729 
 
 Surface and Volume Properties
  Accessible surface: 675.161  Positive charged surface: 460.33  Negative charged surface: 214.831  Volume: 411.5
  Hydrophobic surface: 598.674  Hydrophilic surface: 76.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01069338
CHEMDIV-ZINC07000482