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CHEMBRIDGE-ZINC01154964

 MMsINC code: MMs00673746
Type: Neutral
Formula: C21H32N2
SMILES:   N1(CCC(N2CCCC2)CC1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C21H32N2/c1-2-6-18(7-3-1)19-8-10-20(11-9-19)23-16-12-21(13-17-23)22-14-4-5-15-22/h1-3,6-7,19-21H,4-5,8-17H2/t19-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.501 g/mol  logS: -3.46438  SlogP: 4.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459982  Sterimol/B1: 2.98136  Sterimol/B2: 3.75503  Sterimol/B3: 4.08039
  Sterimol/B4: 4.58137  Sterimol/L: 19.2901 
 
 Surface and Volume Properties
  Accessible surface: 603.406  Positive charged surface: 465.015  Negative charged surface: 138.391  Volume: 345.375
  Hydrophobic surface: 598.919  Hydrophilic surface: 4.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00673747
CHEMBRIDGE-ZINC01154964