MMsINC Database Search


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MMsINC code: MMs00420913

Type: Tautomer
Formula: C₂₂H₃₁N₅

SMILES:

n12nc(cc1N=C(C)C(C)=C2NCCCN(CC)CC)-c1cc(ccc1)C

InChI:

InChI=1/C22H31N5/c1-6-26(7-2)13-9-12-23-22-17(4)18(5)24-21-15-20(25-27(21)22)19-11-8-10-16(3)14-19/h8,10-11,14-15,23H,6-7,9,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.463 kcal/mol

Physical Properties
Molecular Weight: 365.525 g/mol	logS: -4.67243	SlogP: 4.47452	Reactive groups: 0

Topological Properties
Globularity: 0.0515524	Sterimol/B1: 2.15711	Sterimol/B2: 5.27741	Sterimol/B3: 6.69898
Sterimol/B4: 8.1299	Sterimol/L: 15.3337

Surface and Volume Properties
Accessible surface: 700.61	Positive charged surface: 467.33	Negative charged surface: 233.28	Volume: 391.375
Hydrophobic surface: 615.601	Hydrophilic surface: 85.009

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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Parent related molecule:

MMs00420912
ASINEX-ZINC04980198