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CHEMDIV-ZINC01778703

 MMsINC code: MMs00868127
Type: Neutral
Formula: C21H32N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN(CCCC)CCCC)CC
InChI:   InChI=1/C21H32N2O/c1-5-8-12-23(13-9-6-2)15-19-16(4)22-20-11-10-17(7-3)14-18(20)21(19)24/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.5 g/mol  logS: -4.87385  SlogP: 5.47979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930104  Sterimol/B1: 2.47811  Sterimol/B2: 2.85841  Sterimol/B3: 4.94426
  Sterimol/B4: 9.86285  Sterimol/L: 17.8923 
 
 Surface and Volume Properties
  Accessible surface: 649.029  Positive charged surface: 467.227  Negative charged surface: 177.124  Volume: 363.25
  Hydrophobic surface: 530.906  Hydrophilic surface: 118.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00868128
CHEMDIV-ZINC01778703