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PUBCHEM-ZINC06245637

 MMsINC code: MMs03635377
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9743 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: 0.0986756  Sterimol/B1: 3.73756  Sterimol/B2: 3.93398  Sterimol/B3: 4.03223
  Sterimol/B4: 7.34323  Sterimol/L: 16.5076 
 
 Surface and Volume Properties
  Accessible surface: 583.689  Positive charged surface: 442.934  Negative charged surface: 140.755  Volume: 344.875
  Hydrophobic surface: 509.034  Hydrophilic surface: 74.655
 
 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:


MMs03635376
PUBCHEM-ZINC06245637