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PUBCHEM-ZINC02596439

 MMsINC code: MMs02905326
Type: Ionized
Formula: C20H26N3+
SMILES:   [NH+]1(CCN(CC1)c1cc(c2[nH]c3c(c2c1)cccc3)C(C)C)C
InChI:   InChI=1/C20H25N3/c1-14(2)17-12-15(23-10-8-22(3)9-11-23)13-18-16-6-4-5-7-19(16)21-20(17)18/h4-7,12-14,21H,8-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.449 g/mol  logS: -4.66212  SlogP: 2.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684433  Sterimol/B1: 2.53607  Sterimol/B2: 2.65767  Sterimol/B3: 4.8645
  Sterimol/B4: 9.56512  Sterimol/L: 16.4682 
 
 Surface and Volume Properties
  Accessible surface: 593.864  Positive charged surface: 440.676  Negative charged surface: 141.542  Volume: 331.75
  Hydrophobic surface: 484.606  Hydrophilic surface: 109.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02905325
PUBCHEM-ZINC02596439