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MMsINC code: MMs00332279

Type: Tautomer
Formula: C₂₄H₃₀N₆

SMILES:

n1nnn(c1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)C1CCCC1

InChI:

InChI=1/C24H30N6/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)29-17-15-28(16-18-29)19-23-25-26-27-30(23)22-13-7-8-14-22/h1-6,9-12,22,24H,7-8,13-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.849 kcal/mol

Physical Properties
Molecular Weight: 402.546 g/mol	logS: -3.47119	SlogP: 4.1528	Reactive groups: 0

Topological Properties
Globularity: 0.109624	Sterimol/B1: 3.27981	Sterimol/B2: 3.58112	Sterimol/B3: 5.47458
Sterimol/B4: 8.47022	Sterimol/L: 16.8965

Surface and Volume Properties
Accessible surface: 677.696	Positive charged surface: 433.405	Negative charged surface: 209.989	Volume: 407.875
Hydrophobic surface: 634.28	Hydrophilic surface: 43.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00332278
ASINEX-ZINC04388622