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ENAMINE-ZINC03593998

 MMsINC code: MMs01519541
Type: Neutral
Formula: C20H23N3O3
SMILES:   O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC1(CC(C)C)C
InChI:   InChI=1/C20H23N3O3/c1-13(2)11-20(3)18(25)23(19(26)22-20)12-17(24)21-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,13H,11-12H2,1-3H3,(H,21,24)(H,22,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -5.79543  SlogP: 3.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693364  Sterimol/B1: 3.54691  Sterimol/B2: 3.70072  Sterimol/B3: 4.92303
  Sterimol/B4: 5.77857  Sterimol/L: 17.4665 
 
 Surface and Volume Properties
  Accessible surface: 615.296  Positive charged surface: 360.516  Negative charged surface: 244.292  Volume: 340.875
  Hydrophobic surface: 446.523  Hydrophilic surface: 168.773
 
 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.