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CHEMDIV-ZINC04731120

 MMsINC code: MMs00945381
Type: Ionized
Formula: C21H30N5O3+
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NCCC[NH+]1CCCCCC1
InChI:   InChI=1/C21H29N5O3/c27-19(22-10-7-13-25-11-5-1-2-6-12-25)14-23-20(28)15-26-16-24-18-9-4-3-8-17(18)21(26)29/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,22,27)(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -3.35807  SlogP: -0.1164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244535  Sterimol/B1: 2.78425  Sterimol/B2: 3.19675  Sterimol/B3: 4.2034
  Sterimol/B4: 5.99339  Sterimol/L: 23.3163 
 
 Surface and Volume Properties
  Accessible surface: 721.968  Positive charged surface: 537.737  Negative charged surface: 184.231  Volume: 399.5
  Hydrophobic surface: 534.577  Hydrophilic surface: 187.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00945380
CHEMDIV-ZINC04731120