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ENAMINE-ZINC05798012

 MMsINC code: MMs01640323
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)NCCc2ccccc2)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H27N3O3/c1-16(2)18-9-11-19(12-10-18)23(3)21(28)26(22(29)25-23)15-20(27)24-14-13-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,24,27)(H,25,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.6359  SlogP: 3.24737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461598  Sterimol/B1: 2.94587  Sterimol/B2: 2.97355  Sterimol/B3: 5.12764
  Sterimol/B4: 5.47516  Sterimol/L: 22.2071 
 
 Surface and Volume Properties
  Accessible surface: 713.925  Positive charged surface: 445.576  Negative charged surface: 268.348  Volume: 392.75
  Hydrophobic surface: 522.822  Hydrophilic surface: 191.103
 
 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.