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NCID-ZINC05767446

 MMsINC code: MMs02497224
Type: Neutral
Formula: C30H36N2O2
SMILES:   O=C(NCCCCc1ccccc1)Cc1ccc(cc1)CC(=O)NCCCCc1ccccc1
InChI:   InChI=1/C30H36N2O2/c33-29(31-21-9-7-15-25-11-3-1-4-12-25)23-27-17-19-28(20-18-27)24-30(34)32-22-10-8-16-26-13-5-2-6-14-26/h1-6,11-14,17-20H,7-10,15-16,21-24H2,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.63 g/mol  logS: -6.8928  SlogP: 5.04968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172449  Sterimol/B1: 2.26308  Sterimol/B2: 3.61826  Sterimol/B3: 3.62571
  Sterimol/B4: 5.16716  Sterimol/L: 31.1144 
 
 Surface and Volume Properties
  Accessible surface: 904.59  Positive charged surface: 604.302  Negative charged surface: 300.289  Volume: 486.125
  Hydrophobic surface: 817.065  Hydrophilic surface: 87.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.