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MMsINC code: MMs01804703

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CNc1ccc(cc1)C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2848 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -5.56636	SlogP: 5.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0650266	Sterimol/B1: 2.17738	Sterimol/B2: 2.91869	Sterimol/B3: 4.37804
Sterimol/B4: 10.9036	Sterimol/L: 17.2522

Surface and Volume Properties
Accessible surface: 650.447	Positive charged surface: 322.162	Negative charged surface: 328.285	Volume: 361.875
Hydrophobic surface: 501.563	Hydrophilic surface: 148.884

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules

MMs01804704
IBS-ZINC02213233