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COMGENEX-ZINC06772997

 MMsINC code: MMs01204861
Type: Neutral
Formula: C25H30N2O3
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CCC(CC2)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H30N2O3/c1-19-12-14-25(15-13-19)27(23(28)16-20-8-4-2-5-9-20)22(18-30-25)24(29)26-17-21-10-6-3-7-11-21/h2-11,19,22H,12-18H2,1H3,(H,26,29)/t19-,22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.76076  SlogP: 3.94567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988985  Sterimol/B1: 2.15817  Sterimol/B2: 3.34026  Sterimol/B3: 4.60307
  Sterimol/B4: 12.5611  Sterimol/L: 16.4217 
 
 Surface and Volume Properties
  Accessible surface: 714.877  Positive charged surface: 478.74  Negative charged surface: 236.137  Volume: 411.75
  Hydrophobic surface: 648.851  Hydrophilic surface: 66.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.