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COMGENEX-ZINC04574046

 MMsINC code: MMs01148587
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(Nc1cc(ccc1)CC)N(Cc1n(ccc1)Cc1ccccc1)CCCCC
InChI:   InChI=1/C26H33N3O/c1-3-5-9-17-29(26(30)27-24-15-10-14-22(4-2)19-24)21-25-16-11-18-28(25)20-23-12-7-6-8-13-23/h6-8,10-16,18-19H,3-5,9,17,20-21H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -5.89671  SlogP: 6.85587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813368  Sterimol/B1: 2.30085  Sterimol/B2: 4.25561  Sterimol/B3: 5.00363
  Sterimol/B4: 12.2237  Sterimol/L: 19.8723 
 
 Surface and Volume Properties
  Accessible surface: 770.699  Positive charged surface: 493.368  Negative charged surface: 277.33  Volume: 433.375
  Hydrophobic surface: 669.242  Hydrophilic surface: 101.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.