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PUBCHEM-ZINC06549001

 MMsINC code: MMs03792025
Type: Ionized
Formula: C24H24N3+
SMILES:   [NH+]1(CCNCC1)C(c1c2c(ccc1)cccc2)c1cc2c(nc1)cccc2
InChI:   InChI=1/C24H23N3/c1-3-9-21-18(6-1)8-5-10-22(21)24(27-14-12-25-13-15-27)20-16-19-7-2-4-11-23(19)26-17-20/h1-11,16-17,24-25H,12-15H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.477 g/mol  logS: -5.38204  SlogP: 3.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248115  Sterimol/B1: 2.44009  Sterimol/B2: 3.09246  Sterimol/B3: 6.19262
  Sterimol/B4: 10.9327  Sterimol/L: 13.714 
 
 Surface and Volume Properties
  Accessible surface: 619.23  Positive charged surface: 402.855  Negative charged surface: 201.93  Volume: 369.875
  Hydrophobic surface: 554.899  Hydrophilic surface: 64.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03792024
PUBCHEM-ZINC06549001