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CHEMDIV-ZINC06803441

 MMsINC code: MMs01030595
Type: Neutral
Formula: C25H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCCCC1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H30N2O2/c1-18-12-14-19(15-13-18)17-27-23-11-7-6-10-21(23)22(24(27)25(28)29)16-26-20-8-4-2-3-5-9-20/h6-7,10-15,20,26H,2-5,8-9,16-17H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.65979  SlogP: 6.04142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834278  Sterimol/B1: 2.13248  Sterimol/B2: 2.9604  Sterimol/B3: 5.97492
  Sterimol/B4: 8.27085  Sterimol/L: 18.5762 
 
 Surface and Volume Properties
  Accessible surface: 676.304  Positive charged surface: 439.702  Negative charged surface: 231.469  Volume: 401.875
  Hydrophobic surface: 580.872  Hydrophilic surface: 95.432
 
 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.