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COMGENEX-ZINC06689301

 MMsINC code: MMs01184409
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C25H29N3O/c1-18-5-10-22(11-6-18)25(29)28(15-21-8-9-21)17-24-26-12-13-27(24)16-23-14-19(2)4-7-20(23)3/h4-7,10-14,21H,8-9,15-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.34134  SlogP: 5.44186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1081  Sterimol/B1: 3.57387  Sterimol/B2: 5.13887  Sterimol/B3: 5.46496
  Sterimol/B4: 6.17026  Sterimol/L: 17.7171 
 
 Surface and Volume Properties
  Accessible surface: 668.831  Positive charged surface: 427.874  Negative charged surface: 240.958  Volume: 407.125
  Hydrophobic surface: 575.01  Hydrophilic surface: 93.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.