MMsINC Database Search


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MMsINC code: MMs00228221

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C17H16N2O2/c1-11-14-5-3-4-6-15(14)21-16(11)17(20)19-12(2)13-7-9-18-10-8-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.106 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.1267	SlogP: 3.72272	Reactive groups: 0

Topological Properties
Globularity: 0.0530583	Sterimol/B1: 2.02484	Sterimol/B2: 2.94032	Sterimol/B3: 4.28824
Sterimol/B4: 7.44676	Sterimol/L: 16.0137

Surface and Volume Properties
Accessible surface: 529.419	Positive charged surface: 341.148	Negative charged surface: 182.343	Volume: 276.5
Hydrophobic surface: 457.256	Hydrophilic surface: 72.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.