MMsINC Database Search


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MMsINC code: MMs03139693

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

o1cccc1-c1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-14(15-6-3-2-4-7-15)20-19(21)17-11-9-16(10-12-17)18-8-5-13-22-18/h2-14H,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7151 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.61995	SlogP: 4.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0363045	Sterimol/B1: 2.28167	Sterimol/B2: 2.67091	Sterimol/B3: 4.75909
Sterimol/B4: 6.53834	Sterimol/L: 17.6983

Surface and Volume Properties
Accessible surface: 562.474	Positive charged surface: 287.835	Negative charged surface: 274.639	Volume: 292.75
Hydrophobic surface: 501.342	Hydrophilic surface: 61.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.