MMsINC Database Search


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MMsINC code: MMs03054221

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc(nc2NCCCCc12)N

InChI:

InChI=1/C16H20N4O2/c1-21-10-6-7-13(22-2)12(9-10)14-11-5-3-4-8-18-15(11)20-16(17)19-14/h6-7,9H,3-5,8H2,1-2H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5471 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.80143	SlogP: 2.49117	Reactive groups: 0

Topological Properties
Globularity: 0.136059	Sterimol/B1: 2.47709	Sterimol/B2: 2.62268	Sterimol/B3: 4.76279
Sterimol/B4: 8.77211	Sterimol/L: 12.9656

Surface and Volume Properties
Accessible surface: 542.247	Positive charged surface: 440.425	Negative charged surface: 99.5908	Volume: 291.375
Hydrophobic surface: 383.106	Hydrophilic surface: 159.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.