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IBS-ZINC06658889

 MMsINC code: MMs01959686
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(NCC(=O)Nc1ccc(cc1)CC)C1NCc2c(C1)cccc2
InChI:   InChI=1/C20H23N3O2/c1-2-14-7-9-17(10-8-14)23-19(24)13-22-20(25)18-11-15-5-3-4-6-16(15)12-21-18/h3-10,18,21H,2,11-13H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.46739  SlogP: 2.28454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022521  Sterimol/B1: 2.89865  Sterimol/B2: 3.61053  Sterimol/B3: 3.72679
  Sterimol/B4: 6.00159  Sterimol/L: 20.4583 
 
 Surface and Volume Properties
  Accessible surface: 645.06  Positive charged surface: 420.537  Negative charged surface: 224.523  Volume: 336
  Hydrophobic surface: 499.786  Hydrophilic surface: 145.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.