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ENAMINE-ZINC05267585

 MMsINC code: MMs01605910
Type: Neutral
Formula: C20H22N5O3+
SMILES:   O=C(NCC(=O)NNC(=O)Cc1[nH+]c2c(n1C)cccc2)Cc1ccccc1
InChI:   InChI=1/C20H21N5O3/c1-25-16-10-6-5-9-15(16)22-17(25)12-19(27)23-24-20(28)13-21-18(26)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,26)(H,23,27)(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -4.00005  SlogP: 0.40034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415455  Sterimol/B1: 2.28609  Sterimol/B2: 2.86433  Sterimol/B3: 5.3522
  Sterimol/B4: 6.41772  Sterimol/L: 21.0488 
 
 Surface and Volume Properties
  Accessible surface: 700.372  Positive charged surface: 451.534  Negative charged surface: 248.838  Volume: 365.625
  Hydrophobic surface: 485.994  Hydrophilic surface: 214.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01605911
ENAMINE-ZINC05267585