MMsINC Database Search


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MMsINC code: MMs01696997

Type: Neutral
Formula: C₂₂H₂₆ClN₅

SMILES:

Clc1ccc(-n2nc(CN3CCN(CC3)CC)c(-c3ccccc3)c2N)cc1

InChI:

InChI=1/C22H26ClN5/c1-2-26-12-14-27(15-13-26)16-20-21(17-6-4-3-5-7-17)22(24)28(25-20)19-10-8-18(23)9-11-19/h3-11H,2,12-16,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.729 kcal/mol

Physical Properties
Molecular Weight: 395.938 g/mol	logS: -5.12991	SlogP: 4.1788	Reactive groups: 0

Topological Properties
Globularity: 0.110585	Sterimol/B1: 2.83651	Sterimol/B2: 3.29925	Sterimol/B3: 4.98955
Sterimol/B4: 10.9493	Sterimol/L: 16.5258

Surface and Volume Properties
Accessible surface: 677.658	Positive charged surface: 424.812	Negative charged surface: 252.847	Volume: 391
Hydrophobic surface: 606.445	Hydrophilic surface: 71.213

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01696999
ENAMINE-ZINC06787077