MMsINC Database Search


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MMsINC code: MMs02628200

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(C)C)c1ccccc1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO2/c1-14(2)23-19-13-6-5-12-18(19)21-20(22)17-11-7-9-15-8-3-4-10-16(15)17/h3-14H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.785 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.93755	SlogP: 4.8793	Reactive groups: 0

Topological Properties
Globularity: 0.0481365	Sterimol/B1: 2.35206	Sterimol/B2: 3.73985	Sterimol/B3: 4.48236
Sterimol/B4: 7.19364	Sterimol/L: 15.9216

Surface and Volume Properties
Accessible surface: 567.296	Positive charged surface: 331.045	Negative charged surface: 227.012	Volume: 308
Hydrophobic surface: 499.941	Hydrophilic surface: 67.355

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.