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COMGENEX-ZINC04366890

 MMsINC code: MMs01132669
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCCC1
InChI:   InChI=1/C26H35N3O2/c1-4-6-9-20-10-12-21(13-11-20)25(30)28-22-14-15-24(29-16-7-8-17-29)23(18-22)26(31)27-19(3)5-2/h10-15,18-19H,4-9,16-17H2,1-3H3,(H,27,31)(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.85656  SlogP: 5.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498437  Sterimol/B1: 2.44498  Sterimol/B2: 5.19855  Sterimol/B3: 6.14546
  Sterimol/B4: 6.39498  Sterimol/L: 21.3249 
 
 Surface and Volume Properties
  Accessible surface: 792.017  Positive charged surface: 561.037  Negative charged surface: 230.98  Volume: 442.625
  Hydrophobic surface: 656.282  Hydrophilic surface: 135.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.