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NCID-ZINC01565843

 MMsINC code: MMs02227309
Type: Neutral
Formula: C21H26N3+
SMILES:   [NH+](CCC1(Cc2c(N(c3c1cccc3)CC)cccc2)C#N)(C)C
InChI:   InChI=1/C21H25N3/c1-4-24-19-11-7-5-9-17(19)15-21(16-22,13-14-23(2)3)18-10-6-8-12-20(18)24/h5-12H,4,13-15H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -3.88402  SlogP: 2.69665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302715  Sterimol/B1: 2.42481  Sterimol/B2: 4.02707  Sterimol/B3: 6.84184
  Sterimol/B4: 7.6131  Sterimol/L: 14.6358 
 
 Surface and Volume Properties
  Accessible surface: 568.281  Positive charged surface: 392.275  Negative charged surface: 176.006  Volume: 348.875
  Hydrophobic surface: 443.246  Hydrophilic surface: 125.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02227310
NCID-ZINC01565843