MMsINC Database Search


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MMsINC code: MMs02663650

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3819 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.07068	SlogP: 3.5121	Reactive groups: 0

Topological Properties
Globularity: 0.0295235	Sterimol/B1: 2.51672	Sterimol/B2: 2.80379	Sterimol/B3: 3.42608
Sterimol/B4: 6.06273	Sterimol/L: 17.0544

Surface and Volume Properties
Accessible surface: 518.242	Positive charged surface: 302.426	Negative charged surface: 215.816	Volume: 272.5
Hydrophobic surface: 412.254	Hydrophilic surface: 105.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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.