MMsINC Database Search


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MMsINC code: MMs00833976

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1nc(cc(n1)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C16H20N4O2/c1-12-11-15(18-13-3-5-14(21-2)6-4-13)19-16(17-12)20-7-9-22-10-8-20/h3-6,11H,7-10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.931 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.40372	SlogP: 2.37382	Reactive groups: 0

Topological Properties
Globularity: 0.0531559	Sterimol/B1: 2.36851	Sterimol/B2: 3.27473	Sterimol/B3: 3.42917
Sterimol/B4: 8.73546	Sterimol/L: 14.8842

Surface and Volume Properties
Accessible surface: 561.571	Positive charged surface: 440.356	Negative charged surface: 121.215	Volume: 294
Hydrophobic surface: 490.647	Hydrophilic surface: 70.924

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.