MMsINC Database Search


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MMsINC code: MMs01465769

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)C(NC1=O)CCc1ccccc1

InChI:

InChI=1/C18H17ClN2O2/c19-15-9-6-14(7-10-15)12-21-17(22)16(20-18(21)23)11-8-13-4-2-1-3-5-13/h1-7,9-10,16H,8,11-12H2,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6369 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.56782	SlogP: 3.65957	Reactive groups: 0

Topological Properties
Globularity: 0.0504478	Sterimol/B1: 3.21836	Sterimol/B2: 3.92901	Sterimol/B3: 4.06838
Sterimol/B4: 4.53381	Sterimol/L: 18.8147

Surface and Volume Properties
Accessible surface: 580.463	Positive charged surface: 301.636	Negative charged surface: 278.826	Volume: 306.5
Hydrophobic surface: 479.563	Hydrophilic surface: 100.9

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.