MMsINC Database Search


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MMsINC code: MMs01005223

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(N1CCn2c(nc3c2cccc3)C1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H20N4O/c26-21(10-9-15-13-22-17-6-2-1-5-16(15)17)24-11-12-25-19-8-4-3-7-18(19)23-20(25)14-24/h1-8,13,22H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9375 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -3.72058	SlogP: 4.02537	Reactive groups: 0

Topological Properties
Globularity: 0.0738941	Sterimol/B1: 2.19873	Sterimol/B2: 2.733	Sterimol/B3: 5.13487
Sterimol/B4: 7.35988	Sterimol/L: 17.0856

Surface and Volume Properties
Accessible surface: 620.418	Positive charged surface: 387.613	Negative charged surface: 228.086	Volume: 336.5
Hydrophobic surface: 513.2	Hydrophilic surface: 107.218

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.