MMsINC Database Search


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MMsINC code: MMs00793469

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Nc2ccc(OC)cc2)c(cc1)C

InChI:

InChI=1/C19H22ClN3O2/c1-14-3-4-15(20)13-18(14)22-9-11-23(12-10-22)19(24)21-16-5-7-17(25-2)8-6-16/h3-8,13H,9-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.373 kcal/mol

Physical Properties
Molecular Weight: 359.857 g/mol	logS: -4.13793	SlogP: 4.01112	Reactive groups: 0

Topological Properties
Globularity: 0.0575593	Sterimol/B1: 2.32467	Sterimol/B2: 3.5623	Sterimol/B3: 4.00681
Sterimol/B4: 7.70557	Sterimol/L: 19.0917

Surface and Volume Properties
Accessible surface: 622.574	Positive charged surface: 399.588	Negative charged surface: 222.986	Volume: 342.625
Hydrophobic surface: 566.223	Hydrophilic surface: 56.351

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.