MMsINC Database Search


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MMsINC code: MMs00481194

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(NC(=O)c2ccc(OC)cc2)C(C)C)ccc1

InChI:

InChI=1/C19H21ClN2O3/c1-12(2)17(19(24)21-15-6-4-5-14(20)11-15)22-18(23)13-7-9-16(25-3)10-8-13/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.114 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.04286	SlogP: 3.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0620062	Sterimol/B1: 2.23828	Sterimol/B2: 3.82995	Sterimol/B3: 3.86593
Sterimol/B4: 9.87648	Sterimol/L: 18.176

Surface and Volume Properties
Accessible surface: 626.041	Positive charged surface: 359.618	Negative charged surface: 266.423	Volume: 339.875
Hydrophobic surface: 526.173	Hydrophilic surface: 99.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.