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MMsINC code: MMs01553085

Type: Tautomer
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)=153.885 kcal/mol

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

Topological Properties
Globularity: 0.076446	Sterimol/B1: 2.51239	Sterimol/B2: 3.02788	Sterimol/B3: 6.46813
Sterimol/B4: 8.04062	Sterimol/L: 18.3624

Surface and Volume Properties
Accessible surface: 675.655	Positive charged surface: 387.546	Negative charged surface: 288.109	Volume: 381.25
Hydrophobic surface: 571.304	Hydrophilic surface: 104.351

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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Parent related molecule:

MMs01553084
ENAMINE-ZINC04820212