MMsINC Database Search


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MMsINC code: MMs01082664

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C15H15NO2/c1-2-11-3-5-12(6-4-11)15(18)16-13-7-9-14(17)10-8-13/h3-10,17H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0216 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.98206	SlogP: 3.20687	Reactive groups: 0

Topological Properties
Globularity: 0.0233043	Sterimol/B1: 2.27083	Sterimol/B2: 3.25782	Sterimol/B3: 3.6202
Sterimol/B4: 4.49111	Sterimol/L: 16.9349

Surface and Volume Properties
Accessible surface: 485.802	Positive charged surface: 287.133	Negative charged surface: 198.669	Volume: 242.5
Hydrophobic surface: 373.035	Hydrophilic surface: 112.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.