MMsINC Database Search


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MMsINC code: MMs01479912

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\c1cc(ccc1C)C)C

InChI:

InChI=1/C18H17NO/c1-12-8-9-13(2)14(10-12)11-16-15-6-4-5-7-17(15)19(3)18(16)20/h4-11H,1-3H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9201 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.83453	SlogP: 3.82044	Reactive groups: 0

Topological Properties
Globularity: 0.0749624	Sterimol/B1: 2.527	Sterimol/B2: 2.55103	Sterimol/B3: 4.73687
Sterimol/B4: 7.41095	Sterimol/L: 14.2785

Surface and Volume Properties
Accessible surface: 507.237	Positive charged surface: 320.461	Negative charged surface: 186.776	Volume: 274.875
Hydrophobic surface: 486.615	Hydrophilic surface: 20.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.