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COMGENEX-ZINC06676015

 MMsINC code: MMs01178373
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1)CCN1CCCCC1
InChI:   InChI=1/C25H30N4O/c1-27-18-14-26-24(27)20-29(25(30)13-17-28-15-6-3-7-16-28)23-12-8-11-22(19-23)21-9-4-2-5-10-21/h2,4-5,8-12,14,18-19H,3,6-7,13,15-17,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.53927  SlogP: 5.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842772  Sterimol/B1: 2.51472  Sterimol/B2: 4.06556  Sterimol/B3: 4.22858
  Sterimol/B4: 11.1027  Sterimol/L: 18.0542 
 
 Surface and Volume Properties
  Accessible surface: 702.762  Positive charged surface: 494.454  Negative charged surface: 197.241  Volume: 413.25
  Hydrophobic surface: 648.821  Hydrophilic surface: 53.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01178374
COMGENEX-ZINC06676015