MMsINC Database Search


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MMsINC code: MMs00320235

Type: Tautomer
Formula: C₂₂H₂₆ClN₅

SMILES:

Clc1ccc(cc1)CN(Cc1ccccc1)Cc1nnnn1C1CCCCC1

InChI:

InChI=1/C22H26ClN5/c23-20-13-11-19(12-14-20)16-27(15-18-7-3-1-4-8-18)17-22-24-25-26-28(22)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21H,2,5-6,9-10,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3979 kcal/mol

Physical Properties
Molecular Weight: 395.938 g/mol	logS: -4.67397	SlogP: 5.9288	Reactive groups: 0

Topological Properties
Globularity: 0.253378	Sterimol/B1: 2.76847	Sterimol/B2: 2.99615	Sterimol/B3: 5.99652
Sterimol/B4: 10.9831	Sterimol/L: 13.4701

Surface and Volume Properties
Accessible surface: 613.426	Positive charged surface: 362.021	Negative charged surface: 230.237	Volume: 383.25
Hydrophobic surface: 574.648	Hydrophilic surface: 38.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00320234
ASINEX-ZINC04230809