MMsINC Database Search


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MMsINC code: MMs01352733

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(CC(=O)NN1Cc2c(cccc2)C1=N)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H19N3O2/c1-12-7-13(2)9-15(8-12)23-11-17(22)20-21-10-14-5-3-4-6-16(14)18(21)19/h3-9,19H,10-11H2,1-2H3,(H,20,22)/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.496 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.82523	SlogP: 2.82101	Reactive groups: 0

Topological Properties
Globularity: 0.0418066	Sterimol/B1: 2.22564	Sterimol/B2: 3.7093	Sterimol/B3: 4.16565
Sterimol/B4: 7.27919	Sterimol/L: 18.4855

Surface and Volume Properties
Accessible surface: 588.303	Positive charged surface: 368.496	Negative charged surface: 219.807	Volume: 305.75
Hydrophobic surface: 478.185	Hydrophilic surface: 110.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.