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PUBCHEM-ZINC00632255

 MMsINC code: MMs02716314
Type: Ionized
Formula: C24H24N3+
SMILES:   [NH+]1(CCN(CC1)c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C24H23N3/c1-26-12-14-27(15-13-26)24-17-23(25-22-9-5-4-8-21(22)24)20-11-10-18-6-2-3-7-19(18)16-20/h2-11,16-17H,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.477 g/mol  logS: -6.19623  SlogP: 3.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474388  Sterimol/B1: 2.52752  Sterimol/B2: 3.09917  Sterimol/B3: 4.00143
  Sterimol/B4: 8.9334  Sterimol/L: 18.4175 
 
 Surface and Volume Properties
  Accessible surface: 641.055  Positive charged surface: 432.514  Negative charged surface: 189.29  Volume: 369.625
  Hydrophobic surface: 566.935  Hydrophilic surface: 74.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02716313
PUBCHEM-ZINC00632255