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ENAMINE-ZINC06588769

 MMsINC code: MMs01679754
Type: Neutral
Formula: C19H25N4O3+
SMILES:   O(C(C)C)c1ccccc1-c1[nH+]c2N(CCCC)C(=O)NC(=O)c2n1C
InChI:   InChI=1/C19H24N4O3/c1-5-6-11-23-17-15(18(24)21-19(23)25)22(4)16(20-17)13-9-7-8-10-14(13)26-12(2)3/h7-10,12H,5-6,11H2,1-4H3,(H,21,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -5.20459  SlogP: 3.1225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234206  Sterimol/B1: 2.34219  Sterimol/B2: 3.21339  Sterimol/B3: 6.63211
  Sterimol/B4: 9.20581  Sterimol/L: 13.5158 
 
 Surface and Volume Properties
  Accessible surface: 610.201  Positive charged surface: 428.451  Negative charged surface: 181.749  Volume: 351.875
  Hydrophobic surface: 402.466  Hydrophilic surface: 207.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01679755
ENAMINE-ZINC06588769