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CHEMDIV-ZINC04685939

 MMsINC code: MMs00941922
Type: Neutral
Formula: C25H31N3O3
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NC(C)c1ccc(OCCCC)cc1)cccc2
InChI:   InChI=1/C25H31N3O3/c1-3-4-17-30-21-11-9-19(10-12-21)18(2)26-24(29)20-13-15-28(16-14-20)25-27-22-7-5-6-8-23(22)31-25/h5-12,18,20H,3-4,13-17H2,1-2H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -6.21516  SlogP: 5.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260077  Sterimol/B1: 2.31679  Sterimol/B2: 3.11523  Sterimol/B3: 4.10952
  Sterimol/B4: 10.0014  Sterimol/L: 23.2435 
 
 Surface and Volume Properties
  Accessible surface: 778.797  Positive charged surface: 536.26  Negative charged surface: 242.537  Volume: 422.25
  Hydrophobic surface: 652.986  Hydrophilic surface: 125.811
 
 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: no related molecules available.