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PUBCHEM-ZINC06896647

 MMsINC code: MMs03894214
Type: Neutral
Formula: C24H24N2O3
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C24H24N2O3/c27-24(28)21-13-8-16-26(21)23(20-12-6-7-15-25-20)19-11-4-5-14-22(19)29-17-18-9-2-1-3-10-18/h1-7,9-12,14-15,21,23H,8,13,16-17H2,(H,27,28)/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -4.28551  SlogP: 4.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373918  Sterimol/B1: 3.04658  Sterimol/B2: 5.53994  Sterimol/B3: 5.99677
  Sterimol/B4: 7.12601  Sterimol/L: 14.1237 
 
 Surface and Volume Properties
  Accessible surface: 621.889  Positive charged surface: 405.762  Negative charged surface: 216.127  Volume: 380.75
  Hydrophobic surface: 568.037  Hydrophilic surface: 53.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.