MMsINC Database Search


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MMsINC code: MMs00675640

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccccc1C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C22H18ClN3O/c1-14-9-10-15-11-12-17(22(27)20(15)25-14)21(16-6-2-3-7-18(16)23)26-19-8-4-5-13-24-19/h2-13,21,27H,1H3,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.611 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.04453	SlogP: 5.59422	Reactive groups: 0

Topological Properties
Globularity: 0.0969224	Sterimol/B1: 3.47459	Sterimol/B2: 4.08703	Sterimol/B3: 4.43081
Sterimol/B4: 7.91937	Sterimol/L: 15.6071

Surface and Volume Properties
Accessible surface: 615.45	Positive charged surface: 344.558	Negative charged surface: 265.679	Volume: 352.75
Hydrophobic surface: 536.146	Hydrophilic surface: 79.304

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.