MMsINC Database Search


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MMsINC code: MMs00425899

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc2c(N(Cc3ccccc3OCC)C(=O)C2NC(=O)C)cc1

InChI:

InChI=1/C19H19ClN2O3/c1-3-25-17-7-5-4-6-13(17)11-22-16-9-8-14(20)10-15(16)18(19(22)24)21-12(2)23/h4-10,18H,3,11H2,1-2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4764 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.66309	SlogP: 3.8246	Reactive groups: 0

Topological Properties
Globularity: 0.0957723	Sterimol/B1: 2.32271	Sterimol/B2: 3.49051	Sterimol/B3: 3.69774
Sterimol/B4: 10.5308	Sterimol/L: 13.6913

Surface and Volume Properties
Accessible surface: 595.464	Positive charged surface: 342.657	Negative charged surface: 252.807	Volume: 332.375
Hydrophobic surface: 505.627	Hydrophilic surface: 89.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.