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NIH-ZINC03614261

 MMsINC code: MMs02525773
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(N1CCN(CC1)C=O)c1ccccc1
InChI:   InChI=1/C22H27N3O2/c1-17(2)18-8-10-20(11-9-18)23-22(27)21(19-6-4-3-5-7-19)25-14-12-24(16-26)13-15-25/h3-11,16-17,21H,12-15H2,1-2H3,(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.86882  SlogP: 3.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689604  Sterimol/B1: 2.80426  Sterimol/B2: 4.95703  Sterimol/B3: 6.37331
  Sterimol/B4: 6.63004  Sterimol/L: 17.6476 
 
 Surface and Volume Properties
  Accessible surface: 657.878  Positive charged surface: 452.96  Negative charged surface: 204.918  Volume: 373.625
  Hydrophobic surface: 532.704  Hydrophilic surface: 125.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.