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CHEMDIV-ZINC05152316

 MMsINC code: MMs00993377
Type: Neutral
Formula: C18H27N3O
SMILES:   O=C(NCc1ccccc1)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C18H27N3O/c22-18(19-15-16-7-3-1-4-8-16)21-13-9-17(10-14-21)20-11-5-2-6-12-20/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -2.47066  SlogP: 3.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535662  Sterimol/B1: 2.67563  Sterimol/B2: 3.42628  Sterimol/B3: 3.81445
  Sterimol/B4: 6.63419  Sterimol/L: 17.3522 
 
 Surface and Volume Properties
  Accessible surface: 592.439  Positive charged surface: 440.434  Negative charged surface: 152.006  Volume: 316.625
  Hydrophobic surface: 547.019  Hydrophilic surface: 45.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00993378
CHEMDIV-ZINC05152316