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COMGENEX-ZINC05097549

 MMsINC code: MMs01175247
Type: Neutral
Formula: C28H37N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N(Cc1n(ccc1)Cc1cc(ccc1)C)CCCCC
InChI:   InChI=1/C28H37N3O/c1-5-6-7-17-31(28(32)29-26-15-13-25(14-16-26)22(2)3)21-27-12-9-18-30(27)20-24-11-8-10-23(4)19-24/h8-16,18-19,22H,5-7,17,20-21H2,1-4H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.624 g/mol  logS: -6.88585  SlogP: 7.72532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112414  Sterimol/B1: 2.50705  Sterimol/B2: 4.47072  Sterimol/B3: 5.39592
  Sterimol/B4: 12.321  Sterimol/L: 20.0831 
 
 Surface and Volume Properties
  Accessible surface: 816.93  Positive charged surface: 544.873  Negative charged surface: 272.057  Volume: 466.5
  Hydrophobic surface: 708.252  Hydrophilic surface: 108.678
 
 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.