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IBS-ZINC02217999

 MMsINC code: MMs01806217
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(CC)c1cc2c3N=CN(CC4N(CCC4)CC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C19H24N4O2/c1-3-22-9-5-6-13(22)11-23-12-20-17-15-10-14(25-4-2)7-8-16(15)21-18(17)19(23)24/h7-8,10,12-13,21H,3-6,9,11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.57963  SlogP: 3.1665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379419  Sterimol/B1: 2.51376  Sterimol/B2: 2.79567  Sterimol/B3: 4.4921
  Sterimol/B4: 5.89547  Sterimol/L: 20.0223 
 
 Surface and Volume Properties
  Accessible surface: 616.712  Positive charged surface: 443.637  Negative charged surface: 167.444  Volume: 334.625
  Hydrophobic surface: 473.187  Hydrophilic surface: 143.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01806218
IBS-ZINC02217999