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SIAL-ZINC04556730

 MMsINC code: MMs03922745
Type: Neutral
Formula: C19H26N4O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)CCCCN)C
InChI:   InChI=1/C19H26N4O2/c1-13(22-19(25)17(21)8-4-5-11-20)18(24)23-16-10-9-14-6-2-3-7-15(14)12-16/h2-3,6-7,9-10,12-13,17H,4-5,8,11,20-21H2,1H3,(H,22,25)(H,23,24)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -3.95266  SlogP: 1.7393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388512  Sterimol/B1: 1.969  Sterimol/B2: 2.8138  Sterimol/B3: 5.70065
  Sterimol/B4: 7.81552  Sterimol/L: 19.5243 
 
 Surface and Volume Properties
  Accessible surface: 661.781  Positive charged surface: 447.947  Negative charged surface: 204.044  Volume: 345.375
  Hydrophobic surface: 453.197  Hydrophilic surface: 208.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03922746
SIAL-ZINC04556730