MMsINC Database Search


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MMsINC code: MMs01417585

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CN1C(=O)C2(NC1=O)CCCCC2C

InChI:

InChI=1/C16H19ClN2O2/c1-11-6-4-5-9-16(11)14(20)19(15(21)18-16)10-12-7-2-3-8-13(12)17/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,21)/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0021 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -4.20959	SlogP: 3.6071	Reactive groups: 0

Topological Properties
Globularity: 0.141436	Sterimol/B1: 2.24512	Sterimol/B2: 3.41674	Sterimol/B3: 4.37903
Sterimol/B4: 6.58127	Sterimol/L: 13.1391

Surface and Volume Properties
Accessible surface: 492.85	Positive charged surface: 302.566	Negative charged surface: 190.284	Volume: 283.25
Hydrophobic surface: 406.395	Hydrophilic surface: 86.455

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.