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COMGENEX-ZINC00735315

 MMsINC code: MMs01125723
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N1CCCC1)c1cc(NC(=O)C(C)C)ccc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C27H35N3O2/c1-20(2)26(31)28-23-10-11-25(24(19-23)27(32)30-14-6-7-15-30)29-16-12-22(13-17-29)18-21-8-4-3-5-9-21/h3-5,8-11,19-20,22H,6-7,12-18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.28933  SlogP: 4.97617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066192  Sterimol/B1: 3.62895  Sterimol/B2: 4.26566  Sterimol/B3: 5.16062
  Sterimol/B4: 10.0342  Sterimol/L: 19.409 
 
 Surface and Volume Properties
  Accessible surface: 761.338  Positive charged surface: 547.932  Negative charged surface: 213.407  Volume: 448.375
  Hydrophobic surface: 663.914  Hydrophilic surface: 97.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.