MMsINC Database Search


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MMsINC code: MMs00115806

Type: Neutral
Formula: C₁₆H₂₂N₄O

SMILES:

OC(CNc1ccccc1C)CNc1nc(cc(n1)C)C

InChI:

InChI=1/C16H22N4O/c1-11-6-4-5-7-15(11)17-9-14(21)10-18-16-19-12(2)8-13(3)20-16/h4-8,14,17,21H,9-10H2,1-3H3,(H,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0288 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -2.86145	SlogP: 2.28676	Reactive groups: 0

Topological Properties
Globularity: 0.0156145	Sterimol/B1: 2.23066	Sterimol/B2: 2.69731	Sterimol/B3: 3.38573
Sterimol/B4: 6.86743	Sterimol/L: 17.9777

Surface and Volume Properties
Accessible surface: 587.477	Positive charged surface: 399.961	Negative charged surface: 187.516	Volume: 296.25
Hydrophobic surface: 496.802	Hydrophilic surface: 90.675

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.