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ENAMINE-ZINC06314117

 MMsINC code: MMs01661134
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)c1cc2nc[nH]c2cc1
InChI:   InChI=1/C18H20N4O/c1-22(2)17(13-6-4-3-5-7-13)11-19-18(23)14-8-9-15-16(10-14)21-12-20-15/h3-10,12,17H,11H2,1-2H3,(H,19,23)(H,20,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.6165  SlogP: 2.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585601  Sterimol/B1: 2.26553  Sterimol/B2: 4.01299  Sterimol/B3: 4.8539
  Sterimol/B4: 5.58322  Sterimol/L: 18.3282 
 
 Surface and Volume Properties
  Accessible surface: 568.682  Positive charged surface: 392.991  Negative charged surface: 175.692  Volume: 305.875
  Hydrophobic surface: 476  Hydrophilic surface: 92.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01661135
ENAMINE-ZINC06314117