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CHEMBRIDGE-ZINC04866416

 MMsINC code: MMs00805351
Type: Neutral
Formula: C18H30N2O2
SMILES:   O1CCN(CC1)CCCNCc1ccccc1OCCCC
InChI:   InChI=1/C18H30N2O2/c1-2-3-13-22-18-8-5-4-7-17(18)16-19-9-6-10-20-11-14-21-15-12-20/h4-5,7-8,19H,2-3,6,9-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.6111  SlogP: 2.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664564  Sterimol/B1: 2.17354  Sterimol/B2: 3.43598  Sterimol/B3: 3.97793
  Sterimol/B4: 11.2737  Sterimol/L: 15.9977 
 
 Surface and Volume Properties
  Accessible surface: 643.218  Positive charged surface: 518.76  Negative charged surface: 124.458  Volume: 331.375
  Hydrophobic surface: 587.086  Hydrophilic surface: 56.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00805352
CHEMBRIDGE-ZINC04866416