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CHEMDIV-ZINC06806716

 MMsINC code: MMs01034167
Type: Neutral
Formula: C24H34N2O2
SMILES:   OC(=O)c1c(CNC2CCCC(C)C2C)c(n(Cc2ccccc2C)c1C)C
InChI:   InChI=1/C24H34N2O2/c1-15-10-8-12-22(17(15)3)25-13-21-18(4)26(19(5)23(21)24(27)28)14-20-11-7-6-9-16(20)2/h6-7,9,11,15,17,22,25H,8,10,12-14H2,1-5H3,(H,27,28)/t15-,17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -4.48874  SlogP: 5.60696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899134  Sterimol/B1: 2.72216  Sterimol/B2: 2.81372  Sterimol/B3: 5.79254
  Sterimol/B4: 8.11927  Sterimol/L: 18.0752 
 
 Surface and Volume Properties
  Accessible surface: 676.688  Positive charged surface: 448.597  Negative charged surface: 228.091  Volume: 407.125
  Hydrophobic surface: 540.124  Hydrophilic surface: 136.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.