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PUBCHEM-ZINC05377237

 MMsINC code: MMs03250701
Type: Neutral
Formula: C21H25N3O
SMILES:   OC1(CCCCC1)C(n1nnc2c1cccc2)(Cc1ccccc1)C
InChI:   InChI=1/C21H25N3O/c1-20(16-17-10-4-2-5-11-17,21(25)14-8-3-9-15-21)24-19-13-7-6-12-18(19)22-23-24/h2,4-7,10-13,25H,3,8-9,14-16H2,1H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.47585  SlogP: 4.39587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153892  Sterimol/B1: 2.26732  Sterimol/B2: 5.17192  Sterimol/B3: 5.26552
  Sterimol/B4: 6.64283  Sterimol/L: 14.0771 
 
 Surface and Volume Properties
  Accessible surface: 541.97  Positive charged surface: 320.007  Negative charged surface: 221.963  Volume: 337.625
  Hydrophobic surface: 482.278  Hydrophilic surface: 59.692
 
 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.