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CHEMDIV-ZINC06803484

 MMsINC code: MMs01030638
Type: Neutral
Formula: C25H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCC(CC1)C)Cc1ccccc1C
InChI:   InChI=1/C25H30N2O2/c1-17-11-13-20(14-12-17)26-15-22-21-9-5-6-10-23(21)27(24(22)25(28)29)16-19-8-4-3-7-18(19)2/h3-10,17,20,26H,11-16H2,1-2H3,(H,28,29)/t17-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.65979  SlogP: 5.89732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997705  Sterimol/B1: 4.05147  Sterimol/B2: 4.58957  Sterimol/B3: 5.97159
  Sterimol/B4: 6.23041  Sterimol/L: 17.5433 
 
 Surface and Volume Properties
  Accessible surface: 659.313  Positive charged surface: 433.784  Negative charged surface: 220.384  Volume: 401.375
  Hydrophobic surface: 548.488  Hydrophilic surface: 110.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.