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ENAMINE-ZINC03550205

 MMsINC code: MMs01503106
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)NC(CC)CC)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-3-19(4-2)24-20(27)16-26-21(28)23(25-22(26)29,18-13-9-6-10-14-18)15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3,(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)=74.0399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.86229  SlogP: 3.29267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139419  Sterimol/B1: 3.12595  Sterimol/B2: 4.78141  Sterimol/B3: 5.39892
  Sterimol/B4: 5.95705  Sterimol/L: 16.3961 
 
 Surface and Volume Properties
  Accessible surface: 616.135  Positive charged surface: 392.805  Negative charged surface: 223.33  Volume: 390.75
  Hydrophobic surface: 498.848  Hydrophilic surface: 117.287
 
 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.