MMsINC Database Search


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MMsINC code: MMs01046954

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)N2CC(Oc3c2cccc3)CC)cc1

InChI:

InChI=1/C17H17ClN2O2/c1-2-14-11-20(15-5-3-4-6-16(15)22-14)17(21)19-13-9-7-12(18)8-10-13/h3-10,14H,2,11H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3396 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.60855	SlogP: 4.5495	Reactive groups: 0

Topological Properties
Globularity: 0.0517946	Sterimol/B1: 2.44495	Sterimol/B2: 2.51406	Sterimol/B3: 4.08605
Sterimol/B4: 8.95709	Sterimol/L: 15.8541

Surface and Volume Properties
Accessible surface: 554.231	Positive charged surface: 312.801	Negative charged surface: 241.43	Volume: 294.75
Hydrophobic surface: 500.777	Hydrophilic surface: 53.454

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.