MMsINC Database Search


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MMsINC code: MMs00685212

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NCc1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C22H18ClN3O2/c23-17-8-5-15(6-9-17)13-26-19-4-2-1-3-18(19)25-22(26)24-12-16-7-10-20-21(11-16)28-14-27-20/h1-11H,12-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2617 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -6.32198	SlogP: 5.6116	Reactive groups: 0

Topological Properties
Globularity: 0.0774251	Sterimol/B1: 2.41214	Sterimol/B2: 3.11577	Sterimol/B3: 4.42902
Sterimol/B4: 10.7041	Sterimol/L: 16.9934

Surface and Volume Properties
Accessible surface: 643.745	Positive charged surface: 357.739	Negative charged surface: 286.006	Volume: 363.125
Hydrophobic surface: 541.989	Hydrophilic surface: 101.756

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: 0

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Ions/Tautomers related molecules: no related molecules available.