MMsINC Database Search


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MMsINC code: MMs01347484

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccccc1C1(N(C(=O)c2ccncc2)C)CCCCC1=O

InChI:

InChI=1/C19H19ClN2O2/c1-22(18(24)14-9-12-21-13-10-14)19(11-5-4-8-17(19)23)15-6-2-3-7-16(15)20/h2-3,6-7,9-10,12-13H,4-5,8,11H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.506 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -3.63649	SlogP: 4.1571	Reactive groups: 0

Topological Properties
Globularity: 0.165283	Sterimol/B1: 2.27781	Sterimol/B2: 4.6464	Sterimol/B3: 5.32926
Sterimol/B4: 7.25529	Sterimol/L: 13.3047

Surface and Volume Properties
Accessible surface: 520.769	Positive charged surface: 318.228	Negative charged surface: 202.541	Volume: 313.625
Hydrophobic surface: 469.214	Hydrophilic surface: 51.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.