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IBS-ZINC05345886

MMsINC code: MMs01941576

Type: Neutral
Formula: C20H23N3O2
SMILES:   O(C)c1cc2[nH]c(cc2cc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C20H23N3O2/c1-4-23(5-2)16-9-7-15(8-10-16)21-20(24)19-12-14-6-11-17(25-3)13-18(14)22-19/h6-13,22H,4-5H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.5758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.4299  SlogP: 4.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136838  Sterimol/B1: 2.36183  Sterimol/B2: 2.44314  Sterimol/B3: 3.33417
  Sterimol/B4: 6.62629  Sterimol/L: 20.1482 
 
 Surface and Volume Properties
  Accessible surface: 622.983  Positive charged surface: 413.162  Negative charged surface: 204.679  Volume: 340.5
  Hydrophobic surface: 487.198  Hydrophilic surface: 135.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.