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NCID-ZINC05495460

 MMsINC code: MMs02467084
Type: Neutral
Formula: C23H26N3+
SMILES:   [NH+]1(CCN(CC1)c1ccc(cc1)\C=C/c1c2c(ncc1)cccc2)CC
InChI:   InChI=1/C23H25N3/c1-2-25-15-17-26(18-16-25)21-11-8-19(9-12-21)7-10-20-13-14-24-23-6-4-3-5-22(20)23/h3-14H,2,15-18H2,1H3/p+1/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.482 g/mol  logS: -5.12456  SlogP: 3.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733325  Sterimol/B1: 3.75744  Sterimol/B2: 3.95123  Sterimol/B3: 4.77475
  Sterimol/B4: 6.3287  Sterimol/L: 18.1983 
 
 Surface and Volume Properties
  Accessible surface: 636.186  Positive charged surface: 464.29  Negative charged surface: 169.546  Volume: 371.25
  Hydrophobic surface: 563.81  Hydrophilic surface: 72.376
 
 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


MMs02467085
NCID-ZINC05495460