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CHEMDIV-ZINC04584988

 MMsINC code: MMs00938546
Type: Ionized
Formula: C23H32N5O2+
SMILES:   O=C1N=C2N(N(c3c2cccc3)CC(=O)NCCC[NH+]2CCCCC2CC)C(=C1)C
InChI:   InChI=1/C23H31N5O2/c1-3-18-9-6-7-13-26(18)14-8-12-24-22(30)16-27-20-11-5-4-10-19(20)23-25-21(29)15-17(2)28(23)27/h4-5,10-11,15,18H,3,6-9,12-14,16H2,1-2H3,(H,24,30)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -4.11687  SlogP: 1.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908775  Sterimol/B1: 2.40913  Sterimol/B2: 4.16797  Sterimol/B3: 6.80049
  Sterimol/B4: 7.61559  Sterimol/L: 18.3207 
 
 Surface and Volume Properties
  Accessible surface: 716.745  Positive charged surface: 500.526  Negative charged surface: 216.219  Volume: 415.5
  Hydrophobic surface: 564.042  Hydrophilic surface: 152.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00938545
CHEMDIV-ZINC04584988