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AURORAFEINCHEMIE-ZINC05351814

MMsINC code: MMs00474837

Type: Neutral
Formula: C20H25N3O3
SMILES:   O=C1Nc2c(cccc2CC)C12NC(C1C2C(=O)N(CCCC)C1=O)C
InChI:   InChI=1/C20H25N3O3/c1-4-6-10-23-17(24)14-11(3)22-20(15(14)18(23)25)13-9-7-8-12(5-2)16(13)21-19(20)26/h7-9,11,14-15,22H,4-6,10H2,1-3H3,(H,21,26)/t11-,14+,15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.4823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.78794  SlogP: 2.10087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885128  Sterimol/B1: 2.59748  Sterimol/B2: 3.15641  Sterimol/B3: 4.8116
  Sterimol/B4: 7.39851  Sterimol/L: 15.8069 
 
 Surface and Volume Properties
  Accessible surface: 583.13  Positive charged surface: 389.082  Negative charged surface: 194.048  Volume: 341
  Hydrophobic surface: 411.636  Hydrophilic surface: 171.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.