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MMsINC code: MMs01553084

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₂

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\NCCN(CC)CC

InChI:

InChI=1/C22H24ClN3O2/c1-3-25(4-2)14-13-24-15-18-16-9-5-6-10-17(16)21(27)26(22(18)28)20-12-8-7-11-19(20)23/h5-12,15,24H,3-4,13-14H2,1-2H3/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.17 kcal/mol

Physical Properties
Molecular Weight: 397.906 g/mol	logS: -5.09429	SlogP: 3.7993	Reactive groups: 0

Topological Properties
Globularity: 0.0790701	Sterimol/B1: 3.44683	Sterimol/B2: 5.35725	Sterimol/B3: 6.18008
Sterimol/B4: 7.93191	Sterimol/L: 15.7452

Surface and Volume Properties
Accessible surface: 694.682	Positive charged surface: 402.033	Negative charged surface: 292.649	Volume: 384.125
Hydrophobic surface: 597.163	Hydrophilic surface: 97.519

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01553086
ENAMINE-ZINC04820212