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MMsINC code: MMs00604686

Type: Neutral
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)=95.2654 kcal/mol

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

Topological Properties
Globularity: 0.0635903	Sterimol/B1: 2.86995	Sterimol/B2: 3.65899	Sterimol/B3: 3.89775
Sterimol/B4: 5.17554	Sterimol/L: 16.4512

Surface and Volume Properties
Accessible surface: 509.393	Positive charged surface: 294.314	Negative charged surface: 215.079	Volume: 264.375
Hydrophobic surface: 468.066	Hydrophilic surface: 41.327

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

MMs00604687
CHEMBRIDGE-ZINC00304328