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ENAMINE-ZINC04477133

 MMsINC code: MMs01540363
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)CC)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-3-15-9-8-12-17(13-15)22-18(25)14-24-19(26)21(4-2,23-20(24)27)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.31694  SlogP: 3.35627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607744  Sterimol/B1: 2.60482  Sterimol/B2: 3.72868  Sterimol/B3: 4.95334
  Sterimol/B4: 6.18228  Sterimol/L: 19.5791 
 
 Surface and Volume Properties
  Accessible surface: 635.812  Positive charged surface: 385.899  Negative charged surface: 249.913  Volume: 357
  Hydrophobic surface: 479.673  Hydrophilic surface: 156.139
 
 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.