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CHEMDIV-ZINC04056855

 MMsINC code: MMs00924308
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C1N(Cc2cccnc2)C(c2c1cccc2)C(=O)NC1CCCCCC1
InChI:   InChI=1/C22H25N3O2/c26-21(24-17-9-3-1-2-4-10-17)20-18-11-5-6-12-19(18)22(27)25(20)15-16-8-7-13-23-14-16/h5-8,11-14,17,20H,1-4,9-10,15H2,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.21611  SlogP: 3.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120036  Sterimol/B1: 2.82509  Sterimol/B2: 2.93124  Sterimol/B3: 4.81546
  Sterimol/B4: 9.89056  Sterimol/L: 15.3325 
 
 Surface and Volume Properties
  Accessible surface: 620.478  Positive charged surface: 416.527  Negative charged surface: 203.951  Volume: 360.5
  Hydrophobic surface: 539.42  Hydrophilic surface: 81.058
 
 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.