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PUBCHEM-ZINC02928772

 MMsINC code: MMs02961169
Type: Neutral
Formula: C25H32N2
SMILES:   n1(c2c(cccc2)c(CCNC2CCC(CC2)CC)c1C)-c1ccccc1
InChI:   InChI=1/C25H32N2/c1-3-20-13-15-21(16-14-20)26-18-17-23-19(2)27(22-9-5-4-6-10-22)25-12-8-7-11-24(23)25/h4-12,20-21,26H,3,13-18H2,1-2H3/t20-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.545 g/mol  logS: -6.00959  SlogP: 6.03979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587917  Sterimol/B1: 2.74454  Sterimol/B2: 3.48393  Sterimol/B3: 4.87816
  Sterimol/B4: 8.4667  Sterimol/L: 18.9776 
 
 Surface and Volume Properties
  Accessible surface: 685.222  Positive charged surface: 466.849  Negative charged surface: 213.462  Volume: 397.25
  Hydrophobic surface: 646.503  Hydrophilic surface: 38.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02961170
PUBCHEM-ZINC02928772