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COMGENEX-ZINC04421771

 MMsINC code: MMs01138435
Type: Ionized
Formula: C26H33N4O+
SMILES:   O=C(N1CC[NH+](CC1)CC)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C26H32N4O/c1-6-28-11-13-29(14-12-28)26(31)25-17-23(22-9-8-19(3)20(4)16-22)27-30(25)24-10-7-18(2)15-21(24)5/h7-10,15-17H,6,11-14H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -6.05881  SlogP: 3.13358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113606  Sterimol/B1: 2.01449  Sterimol/B2: 4.17739  Sterimol/B3: 7.51664
  Sterimol/B4: 7.60948  Sterimol/L: 18.0228 
 
 Surface and Volume Properties
  Accessible surface: 712.725  Positive charged surface: 476.457  Negative charged surface: 236.267  Volume: 440.125
  Hydrophobic surface: 630.992  Hydrophilic surface: 81.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01138434
COMGENEX-ZINC04421771