MMsINC Database Search


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MMsINC code: MMs02592310

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc(C)c(NC(=O)CNc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C17H17ClN2O2/c1-11-8-14(18)6-7-16(11)20-17(22)10-19-15-5-3-4-13(9-15)12(2)21/h3-9,19H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5451 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.3848	SlogP: 3.90162	Reactive groups: 0

Topological Properties
Globularity: 0.0118806	Sterimol/B1: 2.1974	Sterimol/B2: 2.37515	Sterimol/B3: 3.176
Sterimol/B4: 6.71412	Sterimol/L: 18.9786

Surface and Volume Properties
Accessible surface: 568.274	Positive charged surface: 297.993	Negative charged surface: 270.281	Volume: 299.25
Hydrophobic surface: 475.41	Hydrophilic surface: 92.864

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.