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PUBCHEM-ZINC02560815

 MMsINC code: MMs02901109
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)CNC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C23H30N2O4/c1-23(2,3)29-22(28)25-19(14-17-10-6-4-7-11-17)16-24-20(21(26)27)15-18-12-8-5-9-13-18/h4-13,19-20,24H,14-16H2,1-3H3,(H,25,28)(H,26,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.24308  SlogP: 3.40784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138343  Sterimol/B1: 1.969  Sterimol/B2: 3.73239  Sterimol/B3: 6.39169
  Sterimol/B4: 7.39421  Sterimol/L: 14.8121 
 
 Surface and Volume Properties
  Accessible surface: 658.642  Positive charged surface: 416.413  Negative charged surface: 242.229  Volume: 398.625
  Hydrophobic surface: 512.388  Hydrophilic surface: 146.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.