MMsINC Database Search


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MMsINC code: MMs01960399

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-3-28-18-9-7-14(12-16(18)23)21(27)25-17-8-6-15(11-13(17)2)22-26-20-19(29-22)5-4-10-24-20/h4-12H,3H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.853 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.39437	SlogP: 5.50262	Reactive groups: 0

Topological Properties
Globularity: 0.0060866	Sterimol/B1: 2.72568	Sterimol/B2: 2.95809	Sterimol/B3: 3.8674
Sterimol/B4: 5.55842	Sterimol/L: 23.2295

Surface and Volume Properties
Accessible surface: 690.07	Positive charged surface: 394.888	Negative charged surface: 295.182	Volume: 370.125
Hydrophobic surface: 570.393	Hydrophilic surface: 119.677

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.