MMsINC Database Search


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MMsINC code: MMs00843333

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NCc1ncccc1)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C20H22N4O/c25-20(22-13-16-6-4-5-11-21-16)15-9-10-19-18(12-15)23-14-24(19)17-7-2-1-3-8-17/h4-6,9-12,14,17H,1-3,7-8,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3558 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.97854	SlogP: 4.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0463027	Sterimol/B1: 2.60595	Sterimol/B2: 3.01233	Sterimol/B3: 4.8116
Sterimol/B4: 6.81942	Sterimol/L: 17.8997

Surface and Volume Properties
Accessible surface: 625.74	Positive charged surface: 425.891	Negative charged surface: 199.849	Volume: 332.125
Hydrophobic surface: 535.72	Hydrophilic surface: 90.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.