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CHEMDIV-ZINC06803528

 MMsINC code: MMs01030682
Type: Neutral
Formula: C25H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCCC1C)Cc1ccc(cc1)C
InChI:   InChI=1/C25H30N2O2/c1-17-11-13-19(14-12-17)16-27-23-10-6-4-8-20(23)21(24(27)25(28)29)15-26-22-9-5-3-7-18(22)2/h4,6,8,10-14,18,22,26H,3,5,7,9,15-16H2,1-2H3,(H,28,29)/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.34634  SlogP: 5.89732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715899  Sterimol/B1: 2.15677  Sterimol/B2: 2.83077  Sterimol/B3: 5.46315
  Sterimol/B4: 8.49942  Sterimol/L: 18.3156 
 
 Surface and Volume Properties
  Accessible surface: 672.224  Positive charged surface: 441.122  Negative charged surface: 225.969  Volume: 401.5
  Hydrophobic surface: 571.283  Hydrophilic surface: 100.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.