MMsINC Database Search


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MMsINC code: MMs01465768

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5701 kcal/mol

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

Topological Properties
Globularity: 0.127963	Sterimol/B1: 3.8812	Sterimol/B2: 3.94518	Sterimol/B3: 4.53016
Sterimol/B4: 6.40552	Sterimol/L: 14.0569

Surface and Volume Properties
Accessible surface: 575.222	Positive charged surface: 295.782	Negative charged surface: 279.44	Volume: 305.5
Hydrophobic surface: 474.427	Hydrophilic surface: 100.795

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.