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PUBCHEM-ZINC06245629

 MMsINC code: MMs03635368
Type: Ionized
Formula: C20H28N3+
SMILES:   [NH+]1(CCNCC1)C(Cc1ncccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H27N3/c1-16(2)17-6-8-18(9-7-17)20(23-13-11-21-12-14-23)15-19-5-3-4-10-22-19/h3-10,16,20-21H,11-15H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -3.37623  SlogP: 2.07237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135614  Sterimol/B1: 2.11376  Sterimol/B2: 3.73411  Sterimol/B3: 3.76414
  Sterimol/B4: 10.3614  Sterimol/L: 14.8959 
 
 Surface and Volume Properties
  Accessible surface: 600.364  Positive charged surface: 466.787  Negative charged surface: 133.577  Volume: 343.125
  Hydrophobic surface: 511.287  Hydrophilic surface: 89.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03635367
PUBCHEM-ZINC06245629