MMsINC Database Search


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MMsINC code: MMs01764098

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(N2C(=O)C(N(Cc3ccccc3)C(=O)C)CC2=O)ccc1

InChI:

InChI=1/C19H17ClN2O3/c1-13(23)21(12-14-6-3-2-4-7-14)17-11-18(24)22(19(17)25)16-9-5-8-15(20)10-16/h2-10,17H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.234 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.47518	SlogP: 3.287	Reactive groups: 0

Topological Properties
Globularity: 0.0813553	Sterimol/B1: 2.65276	Sterimol/B2: 4.01286	Sterimol/B3: 4.15528
Sterimol/B4: 5.74888	Sterimol/L: 16.6528

Surface and Volume Properties
Accessible surface: 558.503	Positive charged surface: 265.502	Negative charged surface: 293.001	Volume: 320.375
Hydrophobic surface: 459.847	Hydrophilic surface: 98.656

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.