MMsINC Database Search


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MMsINC code: MMs03714375

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3114 kcal/mol

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

Topological Properties
Globularity: 0.567592	Sterimol/B1: 2.26554	Sterimol/B2: 2.39236	Sterimol/B3: 7.35837
Sterimol/B4: 8.39445	Sterimol/L: 11.3732

Surface and Volume Properties
Accessible surface: 516.845	Positive charged surface: 288.981	Negative charged surface: 227.863	Volume: 295.125
Hydrophobic surface: 436.133	Hydrophilic surface: 80.712

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.