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ENAMINE-ZINC03352851

 MMsINC code: MMs01390694
Type: Ionized
Formula: C20H28N5O4+
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C[NH+]1CCCC1)CCOC
InChI:   InChI=1/C20H27N5O4/c1-29-12-11-24(16(26)14-23-9-5-6-10-23)17-18(21)25(20(28)22-19(17)27)13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14,21H2,1H3,(H,22,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -2.82173  SlogP: -0.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123746  Sterimol/B1: 2.28061  Sterimol/B2: 3.79107  Sterimol/B3: 4.83992
  Sterimol/B4: 8.24353  Sterimol/L: 16.6725 
 
 Surface and Volume Properties
  Accessible surface: 651.511  Positive charged surface: 488.764  Negative charged surface: 162.747  Volume: 386.5
  Hydrophobic surface: 485.806  Hydrophilic surface: 165.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01390693
ENAMINE-ZINC03352851