MMsINC Database Search


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MMsINC code: MMs00331502

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1CCCNC(=O)c1occc1)cccc2

InChI:

InChI=1/C22H20ClN3O2/c23-17-8-2-1-7-16(17)15-26-19-10-4-3-9-18(19)25-21(26)12-5-13-24-22(27)20-11-6-14-28-20/h1-4,6-11,14H,5,12-13,15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3729 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.96144	SlogP: 4.95997	Reactive groups: 0

Topological Properties
Globularity: 0.0541232	Sterimol/B1: 2.46735	Sterimol/B2: 3.1966	Sterimol/B3: 4.12953
Sterimol/B4: 10.0654	Sterimol/L: 18.1518

Surface and Volume Properties
Accessible surface: 657.976	Positive charged surface: 353.37	Negative charged surface: 304.607	Volume: 367.875
Hydrophobic surface: 566.417	Hydrophilic surface: 91.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.