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MMsINC code: MMs01933970

Type: Tautomer
Formula: C₂₂H₂₇N₅

SMILES:

n12ncc(c1N=C(C=C2N1CCN(CC1)CC(C)=C)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H27N5/c1-16(2)15-25-9-11-26(12-10-25)21-13-18(4)24-22-20(14-23-27(21)22)19-7-5-17(3)6-8-19/h5-8,13-14H,1,9-12,15H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.703 kcal/mol

Physical Properties
Molecular Weight: 361.493 g/mol	logS: -4.62346	SlogP: 3.95662	Reactive groups: 0

Topological Properties
Globularity: 0.0382771	Sterimol/B1: 3.06901	Sterimol/B2: 3.50486	Sterimol/B3: 3.77213
Sterimol/B4: 7.46963	Sterimol/L: 19.5305

Surface and Volume Properties
Accessible surface: 671.822	Positive charged surface: 470.544	Negative charged surface: 201.278	Volume: 376.25
Hydrophobic surface: 598.105	Hydrophilic surface: 73.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01933969
IBS-ZINC05245957