MMsINC Database Search


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MMsINC code: MMs01064527

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C22H22ClN3O2/c1-28-18-7-5-6-17(14-18)24-22(27)20-19-8-3-2-4-13-26(19)21(25-20)15-9-11-16(23)12-10-15/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.383 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -6.41845	SlogP: 5.45717	Reactive groups: 0

Topological Properties
Globularity: 0.0354023	Sterimol/B1: 2.29477	Sterimol/B2: 4.247	Sterimol/B3: 5.09743
Sterimol/B4: 7.19102	Sterimol/L: 18.5289

Surface and Volume Properties
Accessible surface: 659.4	Positive charged surface: 413.103	Negative charged surface: 246.297	Volume: 372
Hydrophobic surface: 605.577	Hydrophilic surface: 53.823

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.