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COMGENEX-ZINC06721971

 MMsINC code: MMs01192629
Type: Neutral
Formula: C27H39N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)C(CC)C)c1cc(ccc1)C
InChI:   InChI=1/C27H39N3O2/c1-9-20(3)30(26(32)21-12-10-11-19(2)15-21)18-22-16-23(13-14-24(22)29(7)8)28-25(31)17-27(4,5)6/h10-16,20H,9,17-18H2,1-8H3,(H,28,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=430.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -6.40732  SlogP: 6.14302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194145  Sterimol/B1: 3.26938  Sterimol/B2: 3.93689  Sterimol/B3: 6.91155
  Sterimol/B4: 8.05841  Sterimol/L: 17.5157 
 
 Surface and Volume Properties
  Accessible surface: 706.201  Positive charged surface: 510.567  Negative charged surface: 195.634  Volume: 454.875
  Hydrophobic surface: 576.298  Hydrophilic surface: 129.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.