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PUBCHEM-ZINC02965303

 MMsINC code: MMs02968522
Type: Ionized
Formula: C21H29N4O2+
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C21H28N4O2/c1-16-6-8-18(9-7-16)19-10-11-21(27)25(23-19)15-20(26)22-12-14-24-13-4-3-5-17(24)2/h6-11,17H,3-5,12-15H2,1-2H3,(H,22,26)/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=79.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -4.21907  SlogP: 0.67102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605381  Sterimol/B1: 2.43103  Sterimol/B2: 4.09114  Sterimol/B3: 4.6767
  Sterimol/B4: 8.00132  Sterimol/L: 20.0851 
 
 Surface and Volume Properties
  Accessible surface: 682.726  Positive charged surface: 476.316  Negative charged surface: 206.409  Volume: 378.625
  Hydrophobic surface: 568.354  Hydrophilic surface: 114.372
 
 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:


MMs02968521
PUBCHEM-ZINC02965303