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ENAMINE-ZINC06049465

 MMsINC code: MMs01651197
Type: Neutral
Formula: C24H29NO3
SMILES:   O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C24H29NO3/c1-17-9-8-14-22(18(17)2)25-23(26)16-28-24(27)21-13-7-6-12-20(21)15-19-10-4-3-5-11-19/h3-7,10-13,17-18,22H,8-9,14-16H2,1-2H3,(H,25,26)/t17-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -6.24369  SlogP: 4.37507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485503  Sterimol/B1: 2.73275  Sterimol/B2: 4.46864  Sterimol/B3: 5.10501
  Sterimol/B4: 5.34864  Sterimol/L: 20.8696 
 
 Surface and Volume Properties
  Accessible surface: 686.448  Positive charged surface: 449.438  Negative charged surface: 237.009  Volume: 388.125
  Hydrophobic surface: 584.128  Hydrophilic surface: 102.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.