MMsINC Database Search


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MMsINC code: MMs03044897

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O1CCOc2c1cc(-n1nc(c3CCCCNc13)-c1ncccc1)cc2

InChI:

InChI=1/C20H20N4O2/c1-3-10-22-20-15(5-1)19(16-6-2-4-9-21-16)23-24(20)14-7-8-17-18(13-14)26-12-11-25-17/h2,4,6-9,13,22H,1,3,5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.838 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -3.58936	SlogP: 3.45367	Reactive groups: 0

Topological Properties
Globularity: 0.0460665	Sterimol/B1: 2.48202	Sterimol/B2: 2.68109	Sterimol/B3: 3.76297
Sterimol/B4: 10.0651	Sterimol/L: 16.5676

Surface and Volume Properties
Accessible surface: 598.572	Positive charged surface: 436.016	Negative charged surface: 162.556	Volume: 331.125
Hydrophobic surface: 534.31	Hydrophilic surface: 64.262

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.