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MAYBRIDGE-ZINC04334640

 MMsINC code: MMs02167742
Type: Ionized
Formula: C21H26N5O2+
SMILES:   O=C1Nc2c(N(C(=O)C[NH+]3CCN(CC3)c3ncccc3)C(C1)C)cccc2
InChI:   InChI=1/C21H25N5O2/c1-16-14-20(27)23-17-6-2-3-7-18(17)26(16)21(28)15-24-10-12-25(13-11-24)19-8-4-5-9-22-19/h2-9,16H,10-15H2,1H3,(H,23,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -2.83825  SlogP: 0.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124787  Sterimol/B1: 2.36825  Sterimol/B2: 2.5009  Sterimol/B3: 6.42953
  Sterimol/B4: 8.06361  Sterimol/L: 17.0051 
 
 Surface and Volume Properties
  Accessible surface: 647.873  Positive charged surface: 459.065  Negative charged surface: 188.808  Volume: 374.625
  Hydrophobic surface: 500.228  Hydrophilic surface: 147.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02167741
MAYBRIDGE-ZINC04334640