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IFLAB-ZINC04247771

 MMsINC code: MMs02028692
Type: Neutral
Formula: C21H26N3+
SMILES:   [NH+]1(CCC(CC1)C)C(c1c2c([nH]c1C)cccc2)c1ccncc1
InChI:   InChI=1/C21H25N3/c1-15-9-13-24(14-10-15)21(17-7-11-22-12-8-17)20-16(2)23-19-6-4-3-5-18(19)20/h3-8,11-12,15,21,23H,9-10,13-14H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -3.61436  SlogP: 3.37102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330703  Sterimol/B1: 2.18878  Sterimol/B2: 5.76013  Sterimol/B3: 6.65368
  Sterimol/B4: 8.04715  Sterimol/L: 13.4276 
 
 Surface and Volume Properties
  Accessible surface: 576.432  Positive charged surface: 422.977  Negative charged surface: 152.641  Volume: 344
  Hydrophobic surface: 504.897  Hydrophilic surface: 71.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02028693
IFLAB-ZINC04247771