MMsINC Database Search


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MMsINC code: MMs01734324

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N\N=C\c1ccc(N(CC)CC)cc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C20H22N4O/c1-3-24(4-2)17-10-8-15(9-11-17)14-22-23-20(25)18-7-5-6-16-12-13-21-19(16)18/h5-14,21H,3-4H2,1-2H3,(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2924 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.40988	SlogP: 3.778	Reactive groups: 0

Topological Properties
Globularity: 0.0158034	Sterimol/B1: 2.08325	Sterimol/B2: 2.58754	Sterimol/B3: 4.46442
Sterimol/B4: 6.94509	Sterimol/L: 19.5248

Surface and Volume Properties
Accessible surface: 642.999	Positive charged surface: 390.878	Negative charged surface: 245.632	Volume: 340.125
Hydrophobic surface: 467.909	Hydrophilic surface: 175.09

Pharmacophoric Properties
Hydrogen bond donors: 2	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.