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COMGENEX-ZINC06722665

 MMsINC code: MMs01193317
Type: Neutral
Formula: C27H39N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC)ccc1N(C)C)C(C(C)C)C)C(CC)c1ccccc1
InChI:   InChI=1/C27H39N3O2/c1-8-24(21-13-11-10-12-14-21)27(32)30(20(5)19(3)4)18-22-17-23(28-26(31)9-2)15-16-25(22)29(6)7/h10-17,19-20,24H,8-9,18H2,1-7H3,(H,28,31)/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1372.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -5.36797  SlogP: 5.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189174  Sterimol/B1: 2.52292  Sterimol/B2: 5.74776  Sterimol/B3: 6.89244
  Sterimol/B4: 7.27718  Sterimol/L: 15.7803 
 
 Surface and Volume Properties
  Accessible surface: 705.998  Positive charged surface: 505.834  Negative charged surface: 200.164  Volume: 444.625
  Hydrophobic surface: 592.223  Hydrophilic surface: 113.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.