MMsINC Database Search


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MMsINC code: MMs00791113

Type: Tautomer
Formula: C₁₇H₁₇NO

SMILES:

O=C(\C=C(\Nc1ccccc1C)/C)c1ccccc1

InChI:

InChI=1/C17H17NO/c1-13-8-6-7-11-16(13)18-14(2)12-17(19)15-9-4-3-5-10-15/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)=100.418 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.01979	SlogP: 4.19362	Reactive groups: 1

Topological Properties
Globularity: 0.0992771	Sterimol/B1: 2.292	Sterimol/B2: 2.31808	Sterimol/B3: 5.49396
Sterimol/B4: 6.85394	Sterimol/L: 15.0283

Surface and Volume Properties
Accessible surface: 504.144	Positive charged surface: 285.49	Negative charged surface: 218.654	Volume: 267.5
Hydrophobic surface: 478.772	Hydrophilic surface: 25.372

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:

MMs00791112
CHEMBRIDGE-ZINC04819134