MMsINC Database Search


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MMsINC code: MMs00342800

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1ccc(cc1)C1CC(=O)Nc2c1ccc(C)c2C

InChI:

InChI=1/C17H17NO2/c1-10-3-8-14-15(12-4-6-13(19)7-5-12)9-16(20)18-17(14)11(10)2/h3-8,15,19H,9H2,1-2H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2529 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.56766	SlogP: 3.48314	Reactive groups: 0

Topological Properties
Globularity: 0.220263	Sterimol/B1: 3.26417	Sterimol/B2: 3.3374	Sterimol/B3: 5.42666
Sterimol/B4: 6.26521	Sterimol/L: 13.3369

Surface and Volume Properties
Accessible surface: 489.035	Positive charged surface: 285.696	Negative charged surface: 203.339	Volume: 261.375
Hydrophobic surface: 385.413	Hydrophilic surface: 103.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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.