MMsINC Database Search


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MMsINC code: MMs00618278

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C19H21ClN2O2/c1-13(2)12-21-19(24)15-4-3-5-17(11-15)22-18(23)10-14-6-8-16(20)9-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0852 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.02751	SlogP: 3.90697	Reactive groups: 0

Topological Properties
Globularity: 0.0391411	Sterimol/B1: 3.42198	Sterimol/B2: 3.9567	Sterimol/B3: 3.96965
Sterimol/B4: 8.17215	Sterimol/L: 17.7249

Surface and Volume Properties
Accessible surface: 635.688	Positive charged surface: 362.6	Negative charged surface: 273.089	Volume: 333.625
Hydrophobic surface: 519.755	Hydrophilic surface: 115.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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.