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PUBCHEM-ZINC06871177

 MMsINC code: MMs03884642
Type: Neutral
Formula: C19H25N3
SMILES:   n1(c2c(cc(cc2)CNCCCNC)c2c1cccc2)CC
InChI:   InChI=1/C19H25N3/c1-3-22-18-8-5-4-7-16(18)17-13-15(9-10-19(17)22)14-21-12-6-11-20-2/h4-5,7-10,13,20-21H,3,6,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -3.45189  SlogP: 4.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513239  Sterimol/B1: 2.15545  Sterimol/B2: 2.34125  Sterimol/B3: 5.28951
  Sterimol/B4: 8.28242  Sterimol/L: 18.3701 
 
 Surface and Volume Properties
  Accessible surface: 605.719  Positive charged surface: 442.039  Negative charged surface: 153.777  Volume: 322
  Hydrophobic surface: 535.624  Hydrophilic surface: 70.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03884643
PUBCHEM-ZINC06871177