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PUBCHEM-ZINC03737914

 MMsINC code: MMs03064986
Type: Ionized
Formula: C20H24N3+
SMILES:   [NH2+]1CCc2c([nH]c3c2cc(cc3)C)C1c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H23N3/c1-13-4-9-18-17(12-13)16-10-11-21-19(20(16)22-18)14-5-7-15(8-6-14)23(2)3/h4-9,12,19,21-22H,10-11H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -3.89691  SlogP: 2.84669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763698  Sterimol/B1: 3.11905  Sterimol/B2: 3.44601  Sterimol/B3: 4.15028
  Sterimol/B4: 7.59241  Sterimol/L: 17.3155 
 
 Surface and Volume Properties
  Accessible surface: 593.963  Positive charged surface: 449.928  Negative charged surface: 137.846  Volume: 325.5
  Hydrophobic surface: 538.703  Hydrophilic surface: 55.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03064985
PUBCHEM-ZINC03737914