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PUBCHEM-ZINC02046468

 MMsINC code: MMs02865018
Type: Neutral
Formula: C17H26N2O
SMILES:   O=C(N(CC)CC)C(N1CCCCC1)c1ccccc1
InChI:   InChI=1/C17H26N2O/c1-3-18(4-2)17(20)16(15-11-7-5-8-12-15)19-13-9-6-10-14-19/h5,7-8,11-12,16H,3-4,6,9-10,13-14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.73148  SlogP: 3.1775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216497  Sterimol/B1: 2.04364  Sterimol/B2: 2.62001  Sterimol/B3: 4.66673
  Sterimol/B4: 10.1769  Sterimol/L: 11.6738 
 
 Surface and Volume Properties
  Accessible surface: 515.629  Positive charged surface: 372.988  Negative charged surface: 142.641  Volume: 295.625
  Hydrophobic surface: 465.738  Hydrophilic surface: 49.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02865019
PUBCHEM-ZINC02046468