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CHEMDIV-ZINC06805366

 MMsINC code: MMs01032592
Type: Ionized
Formula: C20H27N4O2+
SMILES:   O1Cc2c(n(nc2)CC(=O)NCC[NH+]2CCCCC2C)-c2c1cccc2
InChI:   InChI=1/C20H26N4O2/c1-15-6-4-5-10-23(15)11-9-21-19(25)13-24-20-16(12-22-24)14-26-18-8-3-2-7-17(18)20/h2-3,7-8,12,15H,4-6,9-11,13-14H2,1H3,(H,21,25)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=63.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -3.41032  SlogP: 1.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798557  Sterimol/B1: 2.35521  Sterimol/B2: 3.84975  Sterimol/B3: 5.60255
  Sterimol/B4: 6.76335  Sterimol/L: 17.423 
 
 Surface and Volume Properties
  Accessible surface: 642.646  Positive charged surface: 483.405  Negative charged surface: 159.241  Volume: 355.125
  Hydrophobic surface: 538.736  Hydrophilic surface: 103.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01032591
CHEMDIV-ZINC06805366