MMsINC Database Search


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MMsINC code: MMs00679788

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC(C)C)ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-13(2)28-16-6-3-5-14(11-16)21(27)25-18-12-15(8-9-17(18)23)22-26-20-19(29-22)7-4-10-24-20/h3-13H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.628 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.56111	SlogP: 5.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0150099	Sterimol/B1: 2.5318	Sterimol/B2: 3.48807	Sterimol/B3: 3.88622
Sterimol/B4: 10.0879	Sterimol/L: 19.3763

Surface and Volume Properties
Accessible surface: 688.735	Positive charged surface: 383.958	Negative charged surface: 304.776	Volume: 370.625
Hydrophobic surface: 546.644	Hydrophilic surface: 142.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.