MMsINC Database Search


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MMsINC code: MMs00791112

Type: Neutral
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)=99.9584 kcal/mol

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

Topological Properties
Globularity: 0.0698984	Sterimol/B1: 2.13815	Sterimol/B2: 3.1475	Sterimol/B3: 4.14851
Sterimol/B4: 6.20236	Sterimol/L: 15.4956

Surface and Volume Properties
Accessible surface: 502.699	Positive charged surface: 282.24	Negative charged surface: 220.459	Volume: 264
Hydrophobic surface: 472.099	Hydrophilic surface: 30.6

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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Ions/Tautomers related molecules

MMs00791113
CHEMBRIDGE-ZINC04819134