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ANALYTICONDISCOVERY-ZINC08300150

 MMsINC code: MMs00041468
Type: Ionized
Formula: C24H36N6O+2
SMILES:   O=C(N(CC=C)C)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C[NH+](Cc1ccccc1)
C
InChI:   InChI=1/C24H34N6O/c1-4-11-28(3)24(31)23-18-29-12-10-20(23)13-22(29)17-30-16-21(25-26-30)15-27(2)14-19-8-6-5-7-9-19/h4-9,16,20,22-23H,1,10-15,17-18H2,2-3H3/p+2/t20-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.593 g/mol  logS: -1.97341  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595203  Sterimol/B1: 2.26539  Sterimol/B2: 3.87285  Sterimol/B3: 5.00494
  Sterimol/B4: 7.80083  Sterimol/L: 21.6876 
 
 Surface and Volume Properties
  Accessible surface: 768.392  Positive charged surface: 570.162  Negative charged surface: 198.23  Volume: 446.375
  Hydrophobic surface: 606.639  Hydrophilic surface: 161.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00041467
ANALYTICONDISCOVERY-ZINC08300150