MMsINC Database Search


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MMsINC code: MMs02420862

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(\C=C/c1nc2c(cc1)cccc2)C(C)(C)C

InChI:

InChI=1/C16H17NO/c1-16(2,3)15(18)11-10-13-9-8-12-6-4-5-7-14(12)17-13/h4-11H,1-3H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8847 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.54974	SlogP: 3.8632	Reactive groups: 1

Topological Properties
Globularity: 0.0674368	Sterimol/B1: 2.54051	Sterimol/B2: 3.2124	Sterimol/B3: 4.42285
Sterimol/B4: 6.70823	Sterimol/L: 13.3784

Surface and Volume Properties
Accessible surface: 470.742	Positive charged surface: 268.503	Negative charged surface: 196.006	Volume: 253.875
Hydrophobic surface: 388.868	Hydrophilic surface: 81.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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.