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ENAMINE-ZINC03406994

 MMsINC code: MMs01423416
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)NC1c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25N3O3/c1-4-15-5-11-18(12-6-15)23-19(26)13-25-21(27)20(24-22(25)28)17-9-7-16(8-10-17)14(2)3/h5-12,14,20H,4,13H2,1-3H3,(H,23,26)(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -6.29232  SlogP: 3.69947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347262  Sterimol/B1: 3.42831  Sterimol/B2: 3.99957  Sterimol/B3: 4.30973
  Sterimol/B4: 4.74194  Sterimol/L: 22.4823 
 
 Surface and Volume Properties
  Accessible surface: 687.481  Positive charged surface: 432.522  Negative charged surface: 254.959  Volume: 374.5
  Hydrophobic surface: 482.542  Hydrophilic surface: 204.939
 
 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.