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CHEMBRIDGE-ZINC04744493

 MMsINC code: MMs00782417
Type: Neutral
Formula: C19H31N3
SMILES:   N1(CCN(CC1)CC)C1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C19H31N3/c1-3-20-11-13-22(14-12-20)19-7-9-21(10-8-19)16-18-6-4-5-17(2)15-18/h4-6,15,19H,3,7-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -2.55446  SlogP: 2.86332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556113  Sterimol/B1: 3.32219  Sterimol/B2: 4.28469  Sterimol/B3: 4.38005
  Sterimol/B4: 4.97964  Sterimol/L: 18.1434 
 
 Surface and Volume Properties
  Accessible surface: 596.443  Positive charged surface: 476.831  Negative charged surface: 119.612  Volume: 334.75
  Hydrophobic surface: 564.793  Hydrophilic surface: 31.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00782418
CHEMBRIDGE-ZINC04744493