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ENAMINE-ZINC03236848

 MMsINC code: MMs01322407
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1c2ncnc(NCCCC)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H25N3O3/c1-4-5-14-25-23-21-20(16-6-10-18(28-2)11-7-16)22(30-24(21)27-15-26-23)17-8-12-19(29-3)13-9-17/h6-13,15H,4-5,14H2,1-3H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -8.57181  SlogP: 5.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505521  Sterimol/B1: 3.55224  Sterimol/B2: 3.7368  Sterimol/B3: 5.84092
  Sterimol/B4: 8.64797  Sterimol/L: 18.7823 
 
 Surface and Volume Properties
  Accessible surface: 703.491  Positive charged surface: 534.472  Negative charged surface: 164.729  Volume: 397.25
  Hydrophobic surface: 560.281  Hydrophilic surface: 143.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.