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CHEMDIV-ZINC04056946

 MMsINC code: MMs00924328
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C1N(C(c2c1cccc2)C(=O)NCc1cccnc1)C1CCCCCC1
InChI:   InChI=1/C22H25N3O2/c26-21(24-15-16-8-7-13-23-14-16)20-18-11-5-6-12-19(18)22(27)25(20)17-9-3-1-2-4-10-17/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)=96.19 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: 0.080886  Sterimol/B1: 3.28153  Sterimol/B2: 3.35906  Sterimol/B3: 4.16917
  Sterimol/B4: 8.6278  Sterimol/L: 16.5656 
 
 Surface and Volume Properties
  Accessible surface: 625.183  Positive charged surface: 433.391  Negative charged surface: 191.791  Volume: 359.75
  Hydrophobic surface: 560.306  Hydrophilic surface: 64.877
 
 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.