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ENAMINE-ZINC03406997

 MMsINC code: MMs01423418
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8022 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: 0.0702611  Sterimol/B1: 3.3584  Sterimol/B2: 3.65143  Sterimol/B3: 4.43533
  Sterimol/B4: 8.0344  Sterimol/L: 16.8479 
 
 Surface and Volume Properties
  Accessible surface: 683.169  Positive charged surface: 437.944  Negative charged surface: 245.224  Volume: 376.5
  Hydrophobic surface: 478.494  Hydrophilic surface: 204.675
 
 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.