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PUBCHEM-ZINC02075214

 MMsINC code: MMs02869845
Type: Neutral
Formula: C22H26N2
SMILES:   [nH]1c2c(CCCC2NCCCc2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C22H26N2/c1-16-12-13-20-19(15-16)18-10-5-11-21(22(18)24-20)23-14-6-9-17-7-3-2-4-8-17/h2-4,7-8,12-13,15,21,23-24H,5-6,9-11,14H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.464 g/mol  logS: -4.66067  SlogP: 5.17156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370945  Sterimol/B1: 3.13604  Sterimol/B2: 3.46609  Sterimol/B3: 4.00284
  Sterimol/B4: 7.2804  Sterimol/L: 19.3835 
 
 Surface and Volume Properties
  Accessible surface: 636.741  Positive charged surface: 419.315  Negative charged surface: 211.798  Volume: 342.875
  Hydrophobic surface: 604.783  Hydrophilic surface: 31.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02869846
PUBCHEM-ZINC02075214