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CHEMBRIDGE-ZINC00205957

 MMsINC code: MMs00595578
Type: Neutral
Formula: C21H27N4+
SMILES:   [nH+]1c2c(n(CC=C)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C21H26N4/c1-4-15-25-20-10-8-7-9-19(20)23-21(25)22-16-17-11-13-18(14-12-17)24(5-2)6-3/h4,7-14H,1,5-6,15-16H2,2-3H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.475 g/mol  logS: -4.91836  SlogP: 4.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535513  Sterimol/B1: 2.87197  Sterimol/B2: 3.75515  Sterimol/B3: 4.47017
  Sterimol/B4: 6.92773  Sterimol/L: 18.2651 
 
 Surface and Volume Properties
  Accessible surface: 658.246  Positive charged surface: 449.78  Negative charged surface: 208.466  Volume: 366.5
  Hydrophobic surface: 503.198  Hydrophilic surface: 155.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00595579
CHEMBRIDGE-ZINC00205957