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MMsINC code: MMs01353118

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(CC)c1ccccc1N1CCN(CC1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-2-27-19-10-6-5-9-18(19)25-13-11-24(12-14-25)15-20-22-17-8-4-3-7-16(17)21(26)23-20/h3-10H,2,11-15H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.097 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.33752	SlogP: 2.6809	Reactive groups: 0

Topological Properties
Globularity: 0.09622	Sterimol/B1: 2.23579	Sterimol/B2: 2.24892	Sterimol/B3: 6.33976
Sterimol/B4: 7.65793	Sterimol/L: 16.8898

Surface and Volume Properties
Accessible surface: 644.667	Positive charged surface: 449.43	Negative charged surface: 195.237	Volume: 356.125
Hydrophobic surface: 525.461	Hydrophilic surface: 119.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01353119
ENAMINE-ZINC03290711