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MMsINC code: MMs02383156

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(CN4CCCC4)c(O)cc3)c2cc1

InChI:

InChI=1/C20H20ClN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9245 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.38991	SlogP: 5.1996	Reactive groups: 0

Topological Properties
Globularity: 0.101365	Sterimol/B1: 3.1884	Sterimol/B2: 3.45553	Sterimol/B3: 4.94759
Sterimol/B4: 6.61228	Sterimol/L: 17.9232

Surface and Volume Properties
Accessible surface: 606.606	Positive charged surface: 385.887	Negative charged surface: 215.31	Volume: 336.5
Hydrophobic surface: 527.465	Hydrophilic surface: 79.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02383157
NCID-ZINC04214841