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CHEMDIV-ZINC00110581

 MMsINC code: MMs00833373
Type: Ionized
Formula: C20H25N4+
SMILES:   [NH+]1(CCN(CC1)c1cc(ccc1)C)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C20H24N4/c1-16-6-5-7-17(14-16)24-12-10-23(11-13-24)15-20-21-18-8-3-4-9-19(18)22(20)2/h3-9,14H,10-13,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -3.72198  SlogP: 2.41242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101428  Sterimol/B1: 2.27124  Sterimol/B2: 4.16021  Sterimol/B3: 5.21414
  Sterimol/B4: 6.79135  Sterimol/L: 18.3789 
 
 Surface and Volume Properties
  Accessible surface: 618.602  Positive charged surface: 443.203  Negative charged surface: 175.399  Volume: 341.75
  Hydrophobic surface: 575.444  Hydrophilic surface: 43.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00833371
CHEMDIV-ZINC00110581