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PUBCHEM-ZINC02010736

 MMsINC code: MMs02848897
Type: Ionized
Formula: C20H28N3+
SMILES:   [NH+](CCCN1c2c(CNc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C20H27N3/c1-3-22(4-2)14-9-15-23-19-12-7-5-10-17(19)16-21-18-11-6-8-13-20(18)23/h5-8,10-13,21H,3-4,9,14-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -3.7847  SlogP: 3.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203755  Sterimol/B1: 2.09169  Sterimol/B2: 4.69697  Sterimol/B3: 6.61395
  Sterimol/B4: 8.0019  Sterimol/L: 13.3646 
 
 Surface and Volume Properties
  Accessible surface: 610.142  Positive charged surface: 435.172  Negative charged surface: 174.97  Volume: 343.25
  Hydrophobic surface: 519.632  Hydrophilic surface: 90.51
 
 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:


MMs02848896
PUBCHEM-ZINC02010736