MMsINC Database Search


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MMsINC code: MMs03708650

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)N(C)C2(OCC)c2ccccc2)cc1

InChI:

InChI=1/C17H17ClN2O2/c1-3-22-17(12-7-5-4-6-8-12)14-11-13(18)9-10-15(14)19-16(21)20(17)2/h4-11H,3H2,1-2H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9952 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.4726	SlogP: 4.3664	Reactive groups: 0

Topological Properties
Globularity: 0.563615	Sterimol/B1: 2.24888	Sterimol/B2: 2.41118	Sterimol/B3: 7.21937
Sterimol/B4: 8.60481	Sterimol/L: 11.3706

Surface and Volume Properties
Accessible surface: 517.662	Positive charged surface: 287.409	Negative charged surface: 230.253	Volume: 294.625
Hydrophobic surface: 438.125	Hydrophilic surface: 79.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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.