MMsINC Database Search


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MMsINC code: MMs01370479

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(Nc1ccc(N(C(C)C)CC)cc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C20H24N4O/c1-4-24(15(2)3)17-11-9-16(10-12-17)22-20(25)13-23-14-21-18-7-5-6-8-19(18)23/h5-12,14-15H,4,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8658 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.60406	SlogP: 4.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0962366	Sterimol/B1: 2.52858	Sterimol/B2: 3.77517	Sterimol/B3: 5.2705
Sterimol/B4: 6.68133	Sterimol/L: 17.3531

Surface and Volume Properties
Accessible surface: 616.626	Positive charged surface: 409.537	Negative charged surface: 207.089	Volume: 347.375
Hydrophobic surface: 491.099	Hydrophilic surface: 125.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.