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CHEMDIV-ZINC05056138

 MMsINC code: MMs00984540
Type: Neutral
Formula: C25H35N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NC2CCCCC2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C25H35N3O2/c1-3-19-11-13-20(14-12-19)25-27-23(18(2)30-25)17-28-15-7-8-21(16-28)24(29)26-22-9-5-4-6-10-22/h11-14,21-22H,3-10,15-17H2,1-2H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -6.16454  SlogP: 5.13969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410416  Sterimol/B1: 2.11181  Sterimol/B2: 2.77595  Sterimol/B3: 5.16866
  Sterimol/B4: 9.321  Sterimol/L: 22.2862 
 
 Surface and Volume Properties
  Accessible surface: 761.38  Positive charged surface: 548.583  Negative charged surface: 212.797  Volume: 426.875
  Hydrophobic surface: 670.748  Hydrophilic surface: 90.632
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00984541
CHEMDIV-ZINC05056138