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CHEMDIV-ZINC06769864

 MMsINC code: MMs01018737
Type: Ionized
Formula: C20H27N4O+
SMILES:   O=C(N(CC)CC)c1cnc(nc1C1CC[NH2+]CC1)-c1ccccc1
InChI:   InChI=1/C20H26N4O/c1-3-24(4-2)20(25)17-14-22-19(16-8-6-5-7-9-16)23-18(17)15-10-12-21-13-11-15/h5-9,14-15,21H,3-4,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -4.0254  SlogP: 2.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147929  Sterimol/B1: 2.42152  Sterimol/B2: 4.03073  Sterimol/B3: 6.2308
  Sterimol/B4: 7.70571  Sterimol/L: 16.2842 
 
 Surface and Volume Properties
  Accessible surface: 620.325  Positive charged surface: 452.343  Negative charged surface: 162.566  Volume: 355.625
  Hydrophobic surface: 485.951  Hydrophilic surface: 134.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01018736
CHEMDIV-ZINC06769864