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CHEMDIV-ZINC03587714

 MMsINC code: MMs00911059
Type: Ionized
Formula: C19H27N4O3+
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NCC[NH+]1CCOCC1)cccc2
InChI:   InChI=1/C19H26N4O3/c24-18(20-7-10-22-11-13-25-14-12-22)15-5-8-23(9-6-15)19-21-16-3-1-2-4-17(16)26-19/h1-4,15H,5-14H2,(H,20,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.19045  SlogP: 0.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051934  Sterimol/B1: 3.155  Sterimol/B2: 3.32873  Sterimol/B3: 4.65827
  Sterimol/B4: 5.68934  Sterimol/L: 20.8716 
 
 Surface and Volume Properties
  Accessible surface: 657.344  Positive charged surface: 522.856  Negative charged surface: 134.489  Volume: 353.375
  Hydrophobic surface: 530.491  Hydrophilic surface: 126.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00911058
CHEMDIV-ZINC03587714