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PUBCHEM-ZINC04687673

MMsINC code: MMs03156496

Type: Neutral
Formula: C20H21N3O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C20H21N3O2/c1-25-19-9-5-4-8-18(19)22-10-12-23(13-11-22)20(24)17-14-15-6-2-3-7-16(15)21-17/h2-9,14,21H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=165.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -3.78881  SlogP: 3.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110982  Sterimol/B1: 2.56007  Sterimol/B2: 3.18897  Sterimol/B3: 6.18624
  Sterimol/B4: 7.14575  Sterimol/L: 17.0086 
 
 Surface and Volume Properties
  Accessible surface: 596.207  Positive charged surface: 396.463  Negative charged surface: 194.109  Volume: 327.125
  Hydrophobic surface: 532.982  Hydrophilic surface: 63.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.