MMsINC Database Search


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MMsINC code: MMs01946672

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)CCn1c2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2383 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.15877	SlogP: 4.1777	Reactive groups: 0

Topological Properties
Globularity: 0.0559208	Sterimol/B1: 2.85378	Sterimol/B2: 3.15492	Sterimol/B3: 5.91541
Sterimol/B4: 5.95467	Sterimol/L: 19.3101

Surface and Volume Properties
Accessible surface: 632.035	Positive charged surface: 426.415	Negative charged surface: 205.62	Volume: 345.625
Hydrophobic surface: 500.625	Hydrophilic surface: 131.41

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.