MMsINC Database Search


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MMsINC code: MMs01050470

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C19H19ClN2O2/c20-16-8-5-14(6-9-16)11-12-21-18(23)13-22-17-4-2-1-3-15(17)7-10-19(22)24/h1-6,8-9H,7,10-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3702 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.283	SlogP: 2.97804	Reactive groups: 0

Topological Properties
Globularity: 0.0823577	Sterimol/B1: 2.51601	Sterimol/B2: 3.80795	Sterimol/B3: 4.19173
Sterimol/B4: 7.3068	Sterimol/L: 17.4013

Surface and Volume Properties
Accessible surface: 611.804	Positive charged surface: 335.685	Negative charged surface: 276.119	Volume: 323.625
Hydrophobic surface: 531.514	Hydrophilic surface: 80.29

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

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.