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COMGENEX-ZINC06710531

 MMsINC code: MMs01190964
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NCCc1ncccc1)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C
InChI:   InChI=1/C25H29N3O/c1-18-8-7-9-20(16-18)17-28-23-12-4-3-11-22(23)19(2)24(28)25(29)27-15-13-21-10-5-6-14-26-21/h5-10,14,16H,3-4,11-13,15,17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -4.23641  SlogP: 4.66585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770106  Sterimol/B1: 2.76473  Sterimol/B2: 3.22796  Sterimol/B3: 5.31314
  Sterimol/B4: 8.52007  Sterimol/L: 18.3098 
 
 Surface and Volume Properties
  Accessible surface: 656.657  Positive charged surface: 449.027  Negative charged surface: 207.63  Volume: 402.25
  Hydrophobic surface: 603.708  Hydrophilic surface: 52.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.