MMsINC Database Search


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MMsINC code: MMs01058275

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)CNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C18H17ClN2O2/c1-21-16-8-3-2-7-14(16)15(17(21)18(22)23)11-20-10-12-5-4-6-13(19)9-12/h2-9,20H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0937 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -3.9338	SlogP: 4.7117	Reactive groups: 0

Topological Properties
Globularity: 0.100376	Sterimol/B1: 2.58465	Sterimol/B2: 4.11695	Sterimol/B3: 4.74473
Sterimol/B4: 7.51987	Sterimol/L: 14.3802

Surface and Volume Properties
Accessible surface: 576.172	Positive charged surface: 326.921	Negative charged surface: 244.78	Volume: 308.125
Hydrophobic surface: 472.659	Hydrophilic surface: 103.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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.