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ENAMINE-ZINC03566923

 MMsINC code: MMs01511943
Type: Neutral
Formula: C23H28N5O3+
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C[NH2+]C(C)c1ccccc1)CC
InChI:   InChI=1/C23H27N5O3/c1-3-27(19(29)14-25-16(2)18-12-8-5-9-13-18)20-21(24)28(23(31)26-22(20)30)15-17-10-6-4-7-11-17/h4-13,16,25H,3,14-15,24H2,1-2H3,(H,26,30,31)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -4.41808  SlogP: 1.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727054  Sterimol/B1: 2.54747  Sterimol/B2: 2.8752  Sterimol/B3: 5.15604
  Sterimol/B4: 7.42012  Sterimol/L: 19.9192 
 
 Surface and Volume Properties
  Accessible surface: 714.156  Positive charged surface: 442.624  Negative charged surface: 271.532  Volume: 416.875
  Hydrophobic surface: 506.089  Hydrophilic surface: 208.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01511944
ENAMINE-ZINC03566923