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CHEMDIV-ZINC04930341

 MMsINC code: MMs00969799
Type: Ionized
Formula: C19H32N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)C[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C19H31N5O2/c1-5-6-7-11-24-15(13-23-10-8-9-14(2)12-23)20-17-16(24)18(25)22(4)19(26)21(17)3/h14H,5-13H2,1-4H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -2.88255  SlogP: 2.0627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880556  Sterimol/B1: 2.21572  Sterimol/B2: 3.73029  Sterimol/B3: 4.09451
  Sterimol/B4: 11.7335  Sterimol/L: 15.3726 
 
 Surface and Volume Properties
  Accessible surface: 676.317  Positive charged surface: 562.086  Negative charged surface: 114.231  Volume: 371.875
  Hydrophobic surface: 540.919  Hydrophilic surface: 135.398
 
 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:


MMs00969798
CHEMDIV-ZINC04930341