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MMsINC code: MMs02067434

Type: Neutral
Formula: C₂₂H₂₂ClN₅O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1

InChI:

InChI=1/C22H22ClN5O/c1-27-10-12-28(13-11-27)21-9-8-20(25-26-21)16-4-3-7-19(15-16)24-22(29)17-5-2-6-18(23)14-17/h2-9,14-15H,10-13H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.121 kcal/mol

Physical Properties
Molecular Weight: 407.905 g/mol	logS: -5.50442	SlogP: 3.8011	Reactive groups: 0

Topological Properties
Globularity: 0.0197099	Sterimol/B1: 2.89142	Sterimol/B2: 3.62901	Sterimol/B3: 3.766
Sterimol/B4: 8.79457	Sterimol/L: 20.7591

Surface and Volume Properties
Accessible surface: 691.295	Positive charged surface: 411.208	Negative charged surface: 274.241	Volume: 382
Hydrophobic surface: 603.104	Hydrophilic surface: 88.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02067435
IFLAB-ZINC04939856