MMsINC Database Search


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MMsINC code: MMs00840888

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1N(c2c(cccc2C)C(C)C)C(=O)c2ncccc12

InChI:

InChI=1/C17H16N2O2/c1-10(2)12-7-4-6-11(3)15(12)19-16(20)13-8-5-9-18-14(13)17(19)21/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2408 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.00475	SlogP: 3.31402	Reactive groups: 0

Topological Properties
Globularity: 0.158946	Sterimol/B1: 2.34637	Sterimol/B2: 3.93607	Sterimol/B3: 4.05528
Sterimol/B4: 8.15579	Sterimol/L: 13.5647

Surface and Volume Properties
Accessible surface: 493.236	Positive charged surface: 284.88	Negative charged surface: 208.355	Volume: 275.75
Hydrophobic surface: 380.173	Hydrophilic surface: 113.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.