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NCID-ZINC05892885

 MMsINC code: MMs02510995
Type: Neutral
Formula: C23H27N3+2
SMILES:   [NH+]12C(C3[NH+](CCc4c3[nH]c3c4cccc3)C1c1ccccc1)CCCC2
InChI:   InChI=1/C23H25N3/c1-2-8-16(9-3-1)23-25-14-7-6-12-20(25)22-21-18(13-15-26(22)23)17-10-4-5-11-19(17)24-21/h1-5,8-11,20,22-24H,6-7,12-15H2/p+2/t20-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.49 g/mol  logS: -4.28375  SlogP: 1.99077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112536  Sterimol/B1: 2.40347  Sterimol/B2: 3.22616  Sterimol/B3: 4.75173
  Sterimol/B4: 8.72803  Sterimol/L: 15.8274 
 
 Surface and Volume Properties
  Accessible surface: 593.716  Positive charged surface: 416.299  Negative charged surface: 172.219  Volume: 358
  Hydrophobic surface: 552.894  Hydrophilic surface: 40.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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


MMs02510996
NCID-ZINC05892885