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PUBCHEM-ZINC05513831

 MMsINC code: MMs03293600
Type: Neutral
Formula: C23H36N2O
SMILES:   OC1(C2CN(CC1CC(C)C2N1CCCC1)CCCC)c1ccccc1
InChI:   InChI=1/C23H36N2O/c1-3-4-12-24-16-20-15-18(2)22(25-13-8-9-14-25)21(17-24)23(20,26)19-10-6-5-7-11-19/h5-7,10-11,18,20-22,26H,3-4,8-9,12-17H2,1-2H3/t18-,20+,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.554 g/mol  logS: -3.60391  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152455  Sterimol/B1: 3.88677  Sterimol/B2: 3.94495  Sterimol/B3: 4.79236
  Sterimol/B4: 5.84941  Sterimol/L: 16.2219 
 
 Surface and Volume Properties
  Accessible surface: 575.211  Positive charged surface: 450.019  Negative charged surface: 125.192  Volume: 372.5
  Hydrophobic surface: 504.732  Hydrophilic surface: 70.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03293601
PUBCHEM-ZINC05513831