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COMGENEX-ZINC04630659

 MMsINC code: MMs01152781
Type: Ionized
Formula: C26H36N5O+
SMILES:   O=C(NCC[NH+]1CCCCC1)CC(c1ccc(N(C)C)cc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C26H35N5O/c1-20-8-7-16-31-24(19-28-26(20)31)23(21-9-11-22(12-10-21)29(2)3)18-25(32)27-13-17-30-14-5-4-6-15-30/h7-12,16,19,23H,4-6,13-15,17-18H2,1-3H3,(H,27,32)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.608 g/mol  logS: -3.07263  SlogP: 2.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626457  Sterimol/B1: 2.30046  Sterimol/B2: 2.41004  Sterimol/B3: 5.62981
  Sterimol/B4: 9.87217  Sterimol/L: 21.3052 
 
 Surface and Volume Properties
  Accessible surface: 772.93  Positive charged surface: 603.652  Negative charged surface: 169.278  Volume: 461.375
  Hydrophobic surface: 699.168  Hydrophilic surface: 73.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01152780
COMGENEX-ZINC04630659