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CHEMDIV-ZINC04056854

 MMsINC code: MMs00924307
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1682 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: 0.117585  Sterimol/B1: 2.56351  Sterimol/B2: 3.07405  Sterimol/B3: 5.21979
  Sterimol/B4: 8.95789  Sterimol/L: 16.5089 
 
 Surface and Volume Properties
  Accessible surface: 628.338  Positive charged surface: 426.812  Negative charged surface: 201.526  Volume: 361.125
  Hydrophobic surface: 553.907  Hydrophilic surface: 74.431
 
 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.