MMsINC Database Search


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MMsINC code: MMs01056029

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNCc1c2c([nH]c1C(O)=O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5578 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.57518	SlogP: 4.42659	Reactive groups: 0

Topological Properties
Globularity: 0.0269713	Sterimol/B1: 2.49988	Sterimol/B2: 2.81063	Sterimol/B3: 3.50092
Sterimol/B4: 8.89876	Sterimol/L: 18.9188

Surface and Volume Properties
Accessible surface: 617.401	Positive charged surface: 337.655	Negative charged surface: 275.821	Volume: 324.375
Hydrophobic surface: 482.78	Hydrophilic surface: 134.621

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.