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ENAMINE-ZINC06551566

 MMsINC code: MMs01671717
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N(CC(=O)NCCC)C
InChI:   InChI=1/C23H29N3O4/c1-3-14-24-21(27)16-26(2)22(28)20(15-18-10-6-4-7-11-18)25-23(29)30-17-19-12-8-5-9-13-19/h4-13,20H,3,14-17H2,1-2H3,(H,24,27)(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.20533  SlogP: 2.77507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646689  Sterimol/B1: 2.34158  Sterimol/B2: 4.0425  Sterimol/B3: 5.67765
  Sterimol/B4: 8.59039  Sterimol/L: 20.8026 
 
 Surface and Volume Properties
  Accessible surface: 727.278  Positive charged surface: 490.255  Negative charged surface: 237.023  Volume: 409.75
  Hydrophobic surface: 585.589  Hydrophilic surface: 141.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.