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MMsINC code: MMs00865962

Type: Tautomer
Formula: C₂₃H₂₂ClN₅

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CCN(CC2)C)-c2ccccc2)ccc1

InChI:

InChI=1/C23H22ClN5/c1-27-10-12-28(13-11-27)22-21-20(17-6-3-2-4-7-17)15-29(23(21)26-16-25-22)19-9-5-8-18(24)14-19/h2-9,14-16H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.563 kcal/mol

Physical Properties
Molecular Weight: 403.917 g/mol	logS: -6.97864	SlogP: 4.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0783462	Sterimol/B1: 3.73495	Sterimol/B2: 3.84288	Sterimol/B3: 4.79689
Sterimol/B4: 7.00368	Sterimol/L: 17.5085

Surface and Volume Properties
Accessible surface: 643.133	Positive charged surface: 416.424	Negative charged surface: 222.43	Volume: 388.75
Hydrophobic surface: 575.21	Hydrophilic surface: 67.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00865961
CHEMDIV-ZINC01447717