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MAYBRIDGE-ZINC03120316

 MMsINC code: MMs02160559
Type: Neutral
Formula: C25H25N2+
SMILES:   [NH+]1(CCCC1)\C=C\C=C\c1ncc(c(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H24N2/c1-3-11-21(12-4-1)24-19-23(15-7-8-16-27-17-9-10-18-27)26-20-25(24)22-13-5-2-6-14-22/h1-8,11-16,19-20H,9-10,17-18H2/p+1/b15-7+,16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.489 g/mol  logS: -6.31025  SlogP: 4.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410209  Sterimol/B1: 2.18193  Sterimol/B2: 3.42135  Sterimol/B3: 3.96896
  Sterimol/B4: 8.38873  Sterimol/L: 19.5579 
 
 Surface and Volume Properties
  Accessible surface: 684.497  Positive charged surface: 472.08  Negative charged surface: 209.67  Volume: 384.625
  Hydrophobic surface: 638.114  Hydrophilic surface: 46.383
 
 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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Ions/Tautomers related molecules


MMs02160560
MAYBRIDGE-ZINC03120316