MMsINC Database Search


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MMsINC code: MMs02613522

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C20H20N4O/c25-16-9-12-24(13-10-16)19-14-18(17-8-4-5-11-21-17)22-20(23-19)15-6-2-1-3-7-15/h1-8,11,14,16,25H,9-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9107 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.66775	SlogP: 3.1667	Reactive groups: 0

Topological Properties
Globularity: 0.0276828	Sterimol/B1: 2.49653	Sterimol/B2: 2.8579	Sterimol/B3: 3.41871
Sterimol/B4: 12.1333	Sterimol/L: 15.3034

Surface and Volume Properties
Accessible surface: 594.618	Positive charged surface: 387.381	Negative charged surface: 201.701	Volume: 327.625
Hydrophobic surface: 493.982	Hydrophilic surface: 100.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.