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PUBCHEM-ZINC05392913

 MMsINC code: MMs03256059
Type: Neutral
Formula: C19H26N2
SMILES:   n1(c2c3c(C4CC(CN(C4Cc3c1)C)C)ccc2)CCC
InChI:   InChI=1/C19H26N2/c1-4-8-21-12-14-10-18-16(9-13(2)11-20(18)3)15-6-5-7-17(21)19(14)15/h5-7,12-13,16,18H,4,8-11H2,1-3H3/t13-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.431 g/mol  logS: -2.84327  SlogP: 4.29757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385866  Sterimol/B1: 2.92867  Sterimol/B2: 3.13191  Sterimol/B3: 4.67913
  Sterimol/B4: 5.81477  Sterimol/L: 16.3091 
 
 Surface and Volume Properties
  Accessible surface: 530.961  Positive charged surface: 403.853  Negative charged surface: 123.162  Volume: 306.625
  Hydrophobic surface: 470.992  Hydrophilic surface: 59.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03256060
PUBCHEM-ZINC05392913