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CHEMDIV-ZINC04035172

 MMsINC code: MMs00923576
Type: Ionized
Formula: C20H27N4O2+
SMILES:   O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C20H26N4O2/c1-16-7-5-6-13-23(16)14-12-21-19(25)15-24-20(26)11-10-18(22-24)17-8-3-2-4-9-17/h2-4,8-11,16H,5-7,12-15H2,1H3,(H,21,25)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=80.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -3.74515  SlogP: 0.3626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847518  Sterimol/B1: 2.91333  Sterimol/B2: 3.88223  Sterimol/B3: 5.37712
  Sterimol/B4: 7.04054  Sterimol/L: 17.488 
 
 Surface and Volume Properties
  Accessible surface: 663.439  Positive charged surface: 459.497  Negative charged surface: 203.942  Volume: 361.625
  Hydrophobic surface: 533.116  Hydrophilic surface: 130.323
 
 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:


MMs00923575
CHEMDIV-ZINC04035172