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CHEMDIV-ZINC02151468

 MMsINC code: MMs00871172
Type: Neutral
Formula: C19H28N2O
SMILES:   O=C(N1C2C(c3cc(ccc13)C)CN(CC2)C)CCCCC
InChI:   InChI=1/C19H28N2O/c1-4-5-6-7-19(22)21-17-9-8-14(2)12-15(17)16-13-20(3)11-10-18(16)21/h8-9,12,16,18H,4-7,10-11,13H2,1-3H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -4.01662  SlogP: 3.70962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326803  Sterimol/B1: 2.70188  Sterimol/B2: 3.24436  Sterimol/B3: 4.98775
  Sterimol/B4: 7.38656  Sterimol/L: 17.1973 
 
 Surface and Volume Properties
  Accessible surface: 585.056  Positive charged surface: 459.194  Negative charged surface: 125.862  Volume: 322.125
  Hydrophobic surface: 535.138  Hydrophilic surface: 49.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00871173
CHEMDIV-ZINC02151468