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CHEMDIV-ZINC03029342

 MMsINC code: MMs00904935
Type: Neutral
Formula: C26H28N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H27N3/c1-3-9-22(10-4-1)19-29-21-23(25-13-7-8-14-26(25)29)20-27-15-17-28(18-16-27)24-11-5-2-6-12-24/h1-14,21H,15-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.531 g/mol  logS: -5.05434  SlogP: 4.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532719  Sterimol/B1: 2.69765  Sterimol/B2: 3.38492  Sterimol/B3: 4.1513
  Sterimol/B4: 7.37638  Sterimol/L: 20.8783 
 
 Surface and Volume Properties
  Accessible surface: 698.369  Positive charged surface: 457.501  Negative charged surface: 238.372  Volume: 409.5
  Hydrophobic surface: 652.991  Hydrophilic surface: 45.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00904936
CHEMDIV-ZINC03029342