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PUBCHEM-ZINC06069487

 MMsINC code: MMs03522391
Type: Ionized
Formula: C21H25N4O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCC[NH+](C)C)C
InChI:   InChI=1/C21H24N4O/c1-13-15-7-8-22-21(23-9-10-25(2)3)18(15)12-17-16-11-14(26-4)5-6-19(16)24-20(13)17/h5-8,11-12,24H,9-10H2,1-4H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.33327  SlogP: 2.74272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193768  Sterimol/B1: 2.0773  Sterimol/B2: 3.04645  Sterimol/B3: 3.3846
  Sterimol/B4: 11.4399  Sterimol/L: 17.0085 
 
 Surface and Volume Properties
  Accessible surface: 646.726  Positive charged surface: 492.024  Negative charged surface: 132.159  Volume: 359
  Hydrophobic surface: 537.789  Hydrophilic surface: 108.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs03522390
PUBCHEM-ZINC06069487