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COMGENEX-ZINC04573777

 MMsINC code: MMs01148420
Type: Ionized
Formula: C20H29N4O3+
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)CCCCC[NH3+])-c1cc(OC)ccc1
InChI:   InChI=1/C20H28N4O3/c1-26-16-9-7-8-15(14-16)19-22-20(27-23-19)17-10-4-6-13-24(17)18(25)11-3-2-5-12-21/h7-9,14,17H,2-6,10-13,21H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -4.1826  SlogP: 2.6966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419141  Sterimol/B1: 2.51814  Sterimol/B2: 3.59577  Sterimol/B3: 4.00498
  Sterimol/B4: 9.95375  Sterimol/L: 20.9127 
 
 Surface and Volume Properties
  Accessible surface: 696.377  Positive charged surface: 538.575  Negative charged surface: 157.802  Volume: 375.25
  Hydrophobic surface: 538.522  Hydrophilic surface: 157.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01148419
COMGENEX-ZINC04573777