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ANALYTICONDISCOVERY-ZINC05413090

 MMsINC code: MMs00036624
Type: Ionized
Formula: C18H27N5O2+2
SMILES:   O1C2C(OCC2[NH2+]Cc2ccccc2)C(n2nnc(c2)C[NH+](C)C)C1
InChI:   InChI=1/C18H25N5O2/c1-22(2)9-14-10-23(21-20-14)16-12-25-17-15(11-24-18(16)17)19-8-13-6-4-3-5-7-13/h3-7,10,15-19H,8-9,11-12H2,1-2H3/p+2/t15-,16-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=74.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -1.32858  SlogP: -0.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558067  Sterimol/B1: 3.29539  Sterimol/B2: 4.21008  Sterimol/B3: 4.67918
  Sterimol/B4: 5.09612  Sterimol/L: 18.2279 
 
 Surface and Volume Properties
  Accessible surface: 642.211  Positive charged surface: 487.118  Negative charged surface: 155.093  Volume: 345.875
  Hydrophobic surface: 488.551  Hydrophilic surface: 153.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs00036623
ANALYTICONDISCOVERY-ZINC05413090