MMsINC Database Search


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MMsINC code: MMs00478341

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C)C=1c2c(N(C)C(=O)C=1c1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2/c1-18-14-11-7-6-10-13(14)16(20-2)15(17(18)19)12-8-4-3-5-9-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9036 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.9731	SlogP: 3.1777	Reactive groups: 0

Topological Properties
Globularity: 0.0900003	Sterimol/B1: 2.16047	Sterimol/B2: 3.27978	Sterimol/B3: 3.74917
Sterimol/B4: 8.34814	Sterimol/L: 14.3312

Surface and Volume Properties
Accessible surface: 486.808	Positive charged surface: 324.987	Negative charged surface: 161.821	Volume: 262.125
Hydrophobic surface: 452.899	Hydrophilic surface: 33.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.