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ENAMINE-ZINC03224987

 MMsINC code: MMs01315522
Type: Ionized
Formula: C20H27N4O+
SMILES:   O=C(NC(C([NH+]1CCN(CC1)C)c1ccccc1)C)c1cccnc1
InChI:   InChI=1/C20H26N4O/c1-16(22-20(25)18-9-6-10-21-15-18)19(17-7-4-3-5-8-17)24-13-11-23(2)12-14-24/h3-10,15-16,19H,11-14H2,1-2H3,(H,22,25)/p+1/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -2.28821  SlogP: 0.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125586  Sterimol/B1: 2.19974  Sterimol/B2: 4.2261  Sterimol/B3: 6.09159
  Sterimol/B4: 6.98095  Sterimol/L: 17.0638 
 
 Surface and Volume Properties
  Accessible surface: 602.366  Positive charged surface: 457.96  Negative charged surface: 144.406  Volume: 358.5
  Hydrophobic surface: 522.62  Hydrophilic surface: 79.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01315521
ENAMINE-ZINC03224987