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PUBCHEM-ZINC02015091

 MMsINC code: MMs02851536
Type: Neutral
Formula: C20H33N3
SMILES:   N(CCN1C2CCCC1CN(C2)Cc1ccccc1)(CC)CC
InChI:   InChI=1/C20H33N3/c1-3-21(4-2)13-14-23-19-11-8-12-20(23)17-22(16-19)15-18-9-6-5-7-10-18/h5-7,9-10,19-20H,3-4,8,11-17H2,1-2H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.505 g/mol  logS: -2.60952  SlogP: 3.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910874  Sterimol/B1: 2.5353  Sterimol/B2: 3.15047  Sterimol/B3: 4.9263
  Sterimol/B4: 6.1952  Sterimol/L: 16.9516 
 
 Surface and Volume Properties
  Accessible surface: 602.568  Positive charged surface: 456.152  Negative charged surface: 146.415  Volume: 350.625
  Hydrophobic surface: 548.87  Hydrophilic surface: 53.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02851537
PUBCHEM-ZINC02015091