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COMGENEX-ZINC04928313

 MMsINC code: MMs01170549
Type: Ionized
Formula: C23H29N4O+
SMILES:   O=C(NCC[NH+](C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H28N4O/c1-16-7-6-8-20(13-16)27-22(23(28)24-11-12-26(4)5)15-21(25-27)19-10-9-17(2)18(3)14-19/h6-10,13-15H,11-12H2,1-5H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.52828  SlogP: 2.33886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518199  Sterimol/B1: 2.43959  Sterimol/B2: 3.47129  Sterimol/B3: 3.8396
  Sterimol/B4: 11.8718  Sterimol/L: 18.2136 
 
 Surface and Volume Properties
  Accessible surface: 727.009  Positive charged surface: 497.09  Negative charged surface: 229.919  Volume: 400.875
  Hydrophobic surface: 615.616  Hydrophilic surface: 111.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01170548
COMGENEX-ZINC04928313