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CHEMDIV-ZINC04930470

 MMsINC code: MMs00969867
Type: Ionized
Formula: C19H32N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)C)C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C19H31N5O2/c1-6-14-9-7-8-10-23(14)12-15-20-17-16(24(15)11-13(2)3)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -2.38109  SlogP: 2.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114343  Sterimol/B1: 3.57933  Sterimol/B2: 4.15964  Sterimol/B3: 5.12089
  Sterimol/B4: 6.91846  Sterimol/L: 15.4173 
 
 Surface and Volume Properties
  Accessible surface: 631.056  Positive charged surface: 508.741  Negative charged surface: 122.315  Volume: 371.875
  Hydrophobic surface: 487.819  Hydrophilic surface: 143.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00969866
CHEMDIV-ZINC04930470