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CHEMDIV-ZINC06782091

 MMsINC code: MMs01022222
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CCNC(=O)c1ccc(-n2c3CCC(Cc3cc2-c2ccccc2)C)cc1)C
InChI:   InChI=1/C25H28N2O2/c1-18-8-13-23-21(16-18)17-24(19-6-4-3-5-7-19)27(23)22-11-9-20(10-12-22)25(28)26-14-15-29-2/h3-7,9-12,17-18H,8,13-16H2,1-2H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.83395  SlogP: 4.64524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587001  Sterimol/B1: 2.48818  Sterimol/B2: 3.5527  Sterimol/B3: 4.37128
  Sterimol/B4: 11.8681  Sterimol/L: 17.4707 
 
 Surface and Volume Properties
  Accessible surface: 701.309  Positive charged surface: 503.36  Negative charged surface: 197.949  Volume: 402.125
  Hydrophobic surface: 626.66  Hydrophilic surface: 74.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.