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PUBCHEM-ZINC02011257

 MMsINC code: MMs02849346
Type: Neutral
Formula: C21H28N2
SMILES:   N(CCCN1Cc2c(CCc3c(C1)cccc3)cccc2)(C)C
InChI:   InChI=1/C21H28N2/c1-22(2)14-7-15-23-16-20-10-5-3-8-18(20)12-13-19-9-4-6-11-21(19)17-23/h3-6,8-11H,7,12-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -3.96969  SlogP: 4.27184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699478  Sterimol/B1: 2.38858  Sterimol/B2: 4.07538  Sterimol/B3: 4.4088
  Sterimol/B4: 8.59008  Sterimol/L: 15.1451 
 
 Surface and Volume Properties
  Accessible surface: 565.033  Positive charged surface: 417.481  Negative charged surface: 147.552  Volume: 336.25
  Hydrophobic surface: 547.127  Hydrophilic surface: 17.906
 
 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


MMs02849347
PUBCHEM-ZINC02011257