MMsINC Database Search


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MMsINC code: MMs01544892

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)C2(NC1=O)CCCCC2C

InChI:

InChI=1/C16H19ClN2O2/c1-11-4-2-3-9-16(11)14(20)19(15(21)18-16)10-12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(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)=22.5269 kcal/mol

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

Topological Properties
Globularity: 0.144316	Sterimol/B1: 2.60353	Sterimol/B2: 3.62221	Sterimol/B3: 4.18304
Sterimol/B4: 6.04515	Sterimol/L: 14.5957

Surface and Volume Properties
Accessible surface: 497.994	Positive charged surface: 287.32	Negative charged surface: 210.673	Volume: 285.5
Hydrophobic surface: 405.173	Hydrophilic surface: 92.821

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.