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MMsINC code: MMs00552540

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C(\C=C(/Nc1cc2Cc3c(-c2cc1)cccc3)\C)C

InChI:

InChI=1/C18H17NO/c1-12(9-13(2)20)19-16-7-8-18-15(11-16)10-14-5-3-4-6-17(14)18/h3-9,11,19H,10H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.135 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.99604	SlogP: 4.16247	Reactive groups: 1

Topological Properties
Globularity: 0.0824755	Sterimol/B1: 2.30745	Sterimol/B2: 2.40785	Sterimol/B3: 5.70722
Sterimol/B4: 5.91692	Sterimol/L: 16.1458

Surface and Volume Properties
Accessible surface: 516.303	Positive charged surface: 309.746	Negative charged surface: 196.19	Volume: 272.375
Hydrophobic surface: 473.842	Hydrophilic surface: 42.461

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

MMs00552541
CHEMBLOCK-ZINC04474216