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ENAMINE-ZINC03599348

 MMsINC code: MMs01520826
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-3-10-17(2)24-20(27)16-26-21(28)23(25-22(26)29,19-13-8-5-9-14-19)15-18-11-6-4-7-12-18/h4-9,11-14,17H,3,10,15-16H2,1-2H3,(H,24,27)(H,25,29)/t17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.17574  SlogP: 3.29267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105605  Sterimol/B1: 2.84066  Sterimol/B2: 5.10614  Sterimol/B3: 5.77144
  Sterimol/B4: 8.48368  Sterimol/L: 15.3699 
 
 Surface and Volume Properties
  Accessible surface: 676.147  Positive charged surface: 418.665  Negative charged surface: 257.482  Volume: 392.5
  Hydrophobic surface: 540.946  Hydrophilic surface: 135.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.