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ENAMINE-ZINC03321576

 MMsINC code: MMs01370445
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-15-7-9-17(10-8-15)13-22-19(25)14-24-20(26)18(23-21(24)27)12-11-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.48002  SlogP: 2.43079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331978  Sterimol/B1: 2.93791  Sterimol/B2: 3.26455  Sterimol/B3: 4.65267
  Sterimol/B4: 5.25255  Sterimol/L: 22.488 
 
 Surface and Volume Properties
  Accessible surface: 691.28  Positive charged surface: 413.417  Negative charged surface: 277.862  Volume: 358.75
  Hydrophobic surface: 535.205  Hydrophilic surface: 156.075
 
 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.