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MMsINC code: MMs00604687

Type: Tautomer
Formula: C₁₇H₁₇NO

SMILES:

O=C(\C=C(/Nc1ccccc1)\C)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO/c1-13-8-10-15(11-9-13)17(19)12-14(2)18-16-6-4-3-5-7-16/h3-12,18H,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0735 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.33324	SlogP: 4.19362	Reactive groups: 1

Topological Properties
Globularity: 0.0564855	Sterimol/B1: 3.53097	Sterimol/B2: 3.55957	Sterimol/B3: 3.79636
Sterimol/B4: 5.12851	Sterimol/L: 15.9632

Surface and Volume Properties
Accessible surface: 511.632	Positive charged surface: 291.954	Negative charged surface: 219.678	Volume: 265.125
Hydrophobic surface: 475.282	Hydrophilic surface: 36.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00604686
CHEMBRIDGE-ZINC00304328