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CHEMDIV-ZINC00270270

 MMsINC code: MMs00848937
Type: Neutral
Formula: C17H26N2O
SMILES:   O=C(NC1CCCC1)C(N(CC)CC)c1ccccc1
InChI:   InChI=1/C17H26N2O/c1-3-19(4-2)16(14-10-6-5-7-11-14)17(20)18-15-12-8-9-13-15/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,18,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -3.03924  SlogP: 3.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129886  Sterimol/B1: 2.55868  Sterimol/B2: 3.17602  Sterimol/B3: 4.30332
  Sterimol/B4: 8.75007  Sterimol/L: 13.6232 
 
 Surface and Volume Properties
  Accessible surface: 521.091  Positive charged surface: 384.047  Negative charged surface: 137.045  Volume: 294.125
  Hydrophobic surface: 469.616  Hydrophilic surface: 51.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00848938
CHEMDIV-ZINC00270270