MMsINC Database Search


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MMsINC code: MMs01286295

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NC(C)c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C20H22ClN3O/c1-3-4-13-24-18-8-6-5-7-17(18)23-19(24)14(2)22-20(25)15-9-11-16(21)12-10-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2757 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -5.55014	SlogP: 5.3427	Reactive groups: 0

Topological Properties
Globularity: 0.0686118	Sterimol/B1: 2.36615	Sterimol/B2: 3.59521	Sterimol/B3: 4.00663
Sterimol/B4: 10.389	Sterimol/L: 17.3717

Surface and Volume Properties
Accessible surface: 636.181	Positive charged surface: 346.946	Negative charged surface: 289.234	Volume: 350.75
Hydrophobic surface: 543.162	Hydrophilic surface: 93.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.