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PUBCHEM-ZINC04686684

 MMsINC code: MMs03156359
Type: Neutral
Formula: C23H34N2O2
SMILES:   O=C1N(Cc2ccc(cc2)CC)C(CC1)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C23H34N2O2/c1-5-18-9-11-19(12-10-18)15-25-21(26)13-14-23(25,4)22(27)24-20-8-6-7-16(2)17(20)3/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,24,27)/t16-,17-,20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.537 g/mol  logS: -5.3346  SlogP: 4.33737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850169  Sterimol/B1: 2.8573  Sterimol/B2: 3.79191  Sterimol/B3: 4.78662
  Sterimol/B4: 6.59204  Sterimol/L: 18.9079 
 
 Surface and Volume Properties
  Accessible surface: 635.668  Positive charged surface: 428.509  Negative charged surface: 207.158  Volume: 391.625
  Hydrophobic surface: 516.346  Hydrophilic surface: 119.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.