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ENAMINE-ZINC03433457

 MMsINC code: MMs01438955
Type: Ionized
Formula: C20H26N5O2+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1cc2nnn(c2cc1)CC
InChI:   InChI=1/C20H25N5O2/c1-2-25-17-9-8-15(13-16(17)22-23-25)20(26)21-14-18(19-7-6-12-27-19)24-10-4-3-5-11-24/h6-9,12-13,18H,2-5,10-11,14H2,1H3,(H,21,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -3.67113  SlogP: 1.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588817  Sterimol/B1: 3.03605  Sterimol/B2: 4.14381  Sterimol/B3: 4.16054
  Sterimol/B4: 6.56349  Sterimol/L: 18.2901 
 
 Surface and Volume Properties
  Accessible surface: 645.597  Positive charged surface: 430.167  Negative charged surface: 215.43  Volume: 365.875
  Hydrophobic surface: 530.086  Hydrophilic surface: 115.511
 
 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:


MMs01438954
ENAMINE-ZINC03433457