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CHEMDIV-ZINC00206982

 MMsINC code: MMs00839770
Type: Tautomer
Formula: C19H26N2
SMILES:   [nH]1c2c(CCCC2NC2CCCCC2)c2cc(ccc12)C
InChI:   InChI=1/C19H26N2/c1-13-10-11-17-16(12-13)15-8-5-9-18(19(15)21-17)20-14-6-3-2-4-7-14/h10-12,14,18,20-21H,2-9H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.431 g/mol  logS: -4.10067  SlogP: 4.87149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052425  Sterimol/B1: 3.38196  Sterimol/B2: 3.4969  Sterimol/B3: 3.50651
  Sterimol/B4: 7.34763  Sterimol/L: 15.418 
 
 Surface and Volume Properties
  Accessible surface: 550.534  Positive charged surface: 394.956  Negative charged surface: 150.131  Volume: 305.125
  Hydrophobic surface: 528.271  Hydrophilic surface: 22.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00839769
CHEMDIV-ZINC00206982