MMsINC Database Search


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MMsINC code: MMs00138318

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)c(OC)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C17H18N2O2/c1-10(2)11-4-7-16-14(9-11)19-17(21-16)12-5-6-15(20-3)13(18)8-12/h4-10H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0053 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.97617	SlogP: 4.209	Reactive groups: 0

Topological Properties
Globularity: 0.0233357	Sterimol/B1: 2.37447	Sterimol/B2: 3.2338	Sterimol/B3: 4.87476
Sterimol/B4: 4.96493	Sterimol/L: 17.8109

Surface and Volume Properties
Accessible surface: 549.094	Positive charged surface: 383.296	Negative charged surface: 165.799	Volume: 279.625
Hydrophobic surface: 404.94	Hydrophilic surface: 144.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.