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CHEMDIV-ZINC02912543

 MMsINC code: MMs00889612
Type: Neutral
Formula: C22H25N3O3
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1ccccc1OCC)cccc2
InChI:   InChI=1/C22H25N3O3/c1-2-27-19-11-5-3-8-16(19)14-23-21(26)17-9-7-13-25(15-17)22-24-18-10-4-6-12-20(18)28-22/h3-6,8,10-12,17H,2,7,9,13-15H2,1H3,(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.17096  SlogP: 4.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111284  Sterimol/B1: 2.3946  Sterimol/B2: 3.36409  Sterimol/B3: 6.55652
  Sterimol/B4: 9.15693  Sterimol/L: 16.0688 
 
 Surface and Volume Properties
  Accessible surface: 659.555  Positive charged surface: 442.868  Negative charged surface: 216.686  Volume: 373.375
  Hydrophobic surface: 555.682  Hydrophilic surface: 103.873
 
 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.