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MMsINC code: MMs01936128

Type: Tautomer
Formula: C₂₂H₂₇N₅

SMILES:

n12ncc(c1N=C(C)C(C)=C2N1CCN(CC1)CC(C)=C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.354 kcal/mol

Physical Properties
Molecular Weight: 361.493 g/mol	logS: -4.16649	SlogP: 4.0383	Reactive groups: 0

Topological Properties
Globularity: 0.0612808	Sterimol/B1: 2.45432	Sterimol/B2: 2.69036	Sterimol/B3: 4.33693
Sterimol/B4: 8.74844	Sterimol/L: 18.5043

Surface and Volume Properties
Accessible surface: 648.692	Positive charged surface: 445.54	Negative charged surface: 203.152	Volume: 378.5
Hydrophobic surface: 578.534	Hydrophilic surface: 70.158

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:

MMs01936127
IBS-ZINC05269604