MMsINC Database Search


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MMsINC code: MMs00786024

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C22H16ClN3O2/c1-14-4-8-16(22-26-21-19(28-22)3-2-12-24-21)13-18(14)25-20(27)11-7-15-5-9-17(23)10-6-15/h2-13H,1H3,(H,25,27)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4357 kcal/mol

Physical Properties
Molecular Weight: 389.842 g/mol	logS: -8.5226	SlogP: 5.50352	Reactive groups: 0

Topological Properties
Globularity: 0.00839277	Sterimol/B1: 2.28558	Sterimol/B2: 2.5138	Sterimol/B3: 2.81886
Sterimol/B4: 10.7781	Sterimol/L: 20.6876

Surface and Volume Properties
Accessible surface: 670.102	Positive charged surface: 346.196	Negative charged surface: 323.906	Volume: 357.625
Hydrophobic surface: 571.701	Hydrophilic surface: 98.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.