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CHEMDIV-ZINC06809307

 MMsINC code: MMs01036823
Type: Ionized
Formula: C20H27N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C20H26N4O/c1-14-10-15(2)12-23(11-14)8-5-9-24-13-21-18-16-6-3-4-7-17(16)22-19(18)20(24)25/h3-4,6-7,13-15,22H,5,8-12H2,1-2H3/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -3.65752  SlogP: 2.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751664  Sterimol/B1: 2.08143  Sterimol/B2: 3.01936  Sterimol/B3: 5.22756
  Sterimol/B4: 7.05065  Sterimol/L: 18.2702 
 
 Surface and Volume Properties
  Accessible surface: 630.478  Positive charged surface: 449.723  Negative charged surface: 176.175  Volume: 351.25
  Hydrophobic surface: 475.835  Hydrophilic surface: 154.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01036822
CHEMDIV-ZINC06809307