MMsINC Database Search


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MMsINC code: MMs00367154

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NC(CC)C)cc1

InChI:

InChI=1/C15H19ClN2O2/c1-3-10(2)17-15(20)11-8-14(19)18(9-11)13-6-4-12(16)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1458 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.03127	SlogP: 2.6076	Reactive groups: 0

Topological Properties
Globularity: 0.123732	Sterimol/B1: 2.2274	Sterimol/B2: 3.45478	Sterimol/B3: 5.21524
Sterimol/B4: 6.06942	Sterimol/L: 15.6618

Surface and Volume Properties
Accessible surface: 528.231	Positive charged surface: 300.68	Negative charged surface: 227.551	Volume: 281.75
Hydrophobic surface: 424.39	Hydrophilic surface: 103.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.