MMsINC Database Search


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MMsINC code: MMs01786993

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1cc(NC2=NC(=O)N3C(=C2)c2cc(OC)c(OC)cc2CC3)c(cc1)C

InChI:

InChI=1/C21H20ClN3O3/c1-12-4-5-14(22)9-16(12)23-20-11-17-15-10-19(28-3)18(27-2)8-13(15)6-7-25(17)21(26)24-20/h4-5,8-11H,6-7H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5662 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -5.47178	SlogP: 4.50879	Reactive groups: 0

Topological Properties
Globularity: 0.0215774	Sterimol/B1: 3.0062	Sterimol/B2: 3.54691	Sterimol/B3: 3.83138
Sterimol/B4: 7.77176	Sterimol/L: 18.6195

Surface and Volume Properties
Accessible surface: 646.825	Positive charged surface: 418.019	Negative charged surface: 228.806	Volume: 359.5
Hydrophobic surface: 565.874	Hydrophilic surface: 80.951

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.