MMsINC Database Search


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MMsINC code: MMs01231267

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO/c1-13-7-10-18(14(2)11-13)20-19(21)17-9-8-15-5-3-4-6-16(15)12-17/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4476 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.86714	SlogP: 4.70894	Reactive groups: 0

Topological Properties
Globularity: 0.0149123	Sterimol/B1: 2.69415	Sterimol/B2: 2.76665	Sterimol/B3: 3.20127
Sterimol/B4: 5.4801	Sterimol/L: 17.4717

Surface and Volume Properties
Accessible surface: 538.878	Positive charged surface: 293.704	Negative charged surface: 234.942	Volume: 283.25
Hydrophobic surface: 506.418	Hydrophilic surface: 32.46

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: no related molecules available.