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PUBCHEM-ZINC02926214

 MMsINC code: MMs02960790
Type: Neutral
Formula: C22H25N3O2
SMILES:   O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25N3O2/c1-15(2)16-5-8-18(9-6-16)25-14-24-20-12-17(7-10-21(20)25)22(26)23-13-19-4-3-11-27-19/h5-10,12,14-15,19H,3-4,11,13H2,1-2H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.86796  SlogP: 4.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290493  Sterimol/B1: 2.32878  Sterimol/B2: 3.72206  Sterimol/B3: 4.50686
  Sterimol/B4: 7.20263  Sterimol/L: 19.9366 
 
 Surface and Volume Properties
  Accessible surface: 676.002  Positive charged surface: 460.556  Negative charged surface: 215.446  Volume: 365.25
  Hydrophobic surface: 554.324  Hydrophilic surface: 121.678
 
 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.