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MMsINC code: MMs01151783

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCN(C)C)CC(c1ccccc1)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C20H24N4O/c1-23(2)13-11-21-20(25)14-17(16-8-4-3-5-9-16)18-15-22-19-10-6-7-12-24(18)19/h3-10,12,15,17H,11,13-14H2,1-2H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0957 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -2.39851	SlogP: 2.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0848603	Sterimol/B1: 2.54195	Sterimol/B2: 4.11922	Sterimol/B3: 4.20366
Sterimol/B4: 8.06693	Sterimol/L: 18.3892

Surface and Volume Properties
Accessible surface: 623.332	Positive charged surface: 444.142	Negative charged surface: 179.19	Volume: 344.875
Hydrophobic surface: 564.917	Hydrophilic surface: 58.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01151784
COMGENEX-ZINC04607156