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PUBCHEM-ZINC05817639

 MMsINC code: MMs03396910
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(CC)c1ccc(N2CC(CC2=O)c2[nH]c3cc(ccc3n2)C)cc1
InChI:   InChI=1/C20H21N3O2/c1-3-25-16-7-5-15(6-8-16)23-12-14(11-19(23)24)20-21-17-9-4-13(2)10-18(17)22-20/h4-10,14H,3,11-12H2,1-2H3,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.3187  SlogP: 3.79052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444845  Sterimol/B1: 3.00424  Sterimol/B2: 3.56265  Sterimol/B3: 4.60167
  Sterimol/B4: 5.82426  Sterimol/L: 20.7083 
 
 Surface and Volume Properties
  Accessible surface: 620.485  Positive charged surface: 394.134  Negative charged surface: 226.351  Volume: 327.75
  Hydrophobic surface: 516.533  Hydrophilic surface: 103.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.