MMsINC Database Search


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MMsINC code: MMs02674969

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

OC(C)(c1ccc(cc1)-c1ccccc1)c1cccnc1

InChI:

InChI=1/C19H17NO/c1-19(21,18-8-5-13-20-14-18)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-14,21H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.318 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.41925	SlogP: 4.3159	Reactive groups: 0

Topological Properties
Globularity: 0.113468	Sterimol/B1: 2.16985	Sterimol/B2: 3.49961	Sterimol/B3: 5.19419
Sterimol/B4: 6.32665	Sterimol/L: 15.221

Surface and Volume Properties
Accessible surface: 514.362	Positive charged surface: 287.641	Negative charged surface: 214.883	Volume: 280.75
Hydrophobic surface: 456.339	Hydrophilic surface: 58.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.