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COMGENEX-ZINC04925337

 MMsINC code: MMs01169776
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(Nc1ccc(cc1)CC)N(Cc1n(ccc1)Cc1ccccc1)CCCCC
InChI:   InChI=1/C26H33N3O/c1-3-5-9-18-29(26(30)27-24-16-14-22(4-2)15-17-24)21-25-13-10-19-28(25)20-23-11-7-6-8-12-23/h6-8,10-17,19H,3-5,9,18,20-21H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7983 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: 0.0815298  Sterimol/B1: 2.3095  Sterimol/B2: 4.17504  Sterimol/B3: 5.07841
  Sterimol/B4: 12.0321  Sterimol/L: 19.7324 
 
 Surface and Volume Properties
  Accessible surface: 770.012  Positive charged surface: 493.432  Negative charged surface: 276.58  Volume: 438.25
  Hydrophobic surface: 669.358  Hydrophilic surface: 100.654
 
 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.