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PUBCHEM-ZINC06044577

 MMsINC code: MMs03511002
Type: Neutral
Formula: C18H21N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cccnc1)c1ncc(cc1)C
InChI:   InChI=1/C18H21N3O2/c1-13-7-8-15(20-11-13)17(14-5-4-9-19-12-14)21-10-3-2-6-16(21)18(22)23/h4-5,7-9,11-12,16-17H,2-3,6,10H2,1H3,(H,22,23)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -1.57133  SlogP: 2.90902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405135  Sterimol/B1: 2.47153  Sterimol/B2: 3.97216  Sterimol/B3: 5.9794
  Sterimol/B4: 9.18443  Sterimol/L: 12.0998 
 
 Surface and Volume Properties
  Accessible surface: 539.715  Positive charged surface: 378.51  Negative charged surface: 161.205  Volume: 305
  Hydrophobic surface: 445.81  Hydrophilic surface: 93.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.