MMsINC Database Search


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MMsINC code: MMs00962127

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCN(CC1)C(=O)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C20H22N4O2/c25-19(23-11-13-26-14-12-23)9-8-18-22-17-7-4-10-21-20(17)24(18)15-16-5-2-1-3-6-16/h1-7,10H,8-9,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8649 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.55224	SlogP: 2.53737	Reactive groups: 0

Topological Properties
Globularity: 0.0950996	Sterimol/B1: 2.35526	Sterimol/B2: 3.58485	Sterimol/B3: 4.03382
Sterimol/B4: 9.88003	Sterimol/L: 15.2774

Surface and Volume Properties
Accessible surface: 615.203	Positive charged surface: 439.041	Negative charged surface: 176.162	Volume: 343
Hydrophobic surface: 537.283	Hydrophilic surface: 77.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.