MMsINC Database Search


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MMsINC code: MMs03186702

Type: Neutral
Formula: C₁₆H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)CCNc1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C16H22N4O/c1-12-11-15(20(2)3)19-16(18-12)17-10-9-13-5-7-14(21-4)8-6-13/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1063 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -3.11775	SlogP: 2.51419	Reactive groups: 0

Topological Properties
Globularity: 0.0408839	Sterimol/B1: 2.01102	Sterimol/B2: 3.67902	Sterimol/B3: 3.73513
Sterimol/B4: 7.38269	Sterimol/L: 18.8564

Surface and Volume Properties
Accessible surface: 587.024	Positive charged surface: 470.093	Negative charged surface: 116.931	Volume: 300.25
Hydrophobic surface: 524.779	Hydrophilic surface: 62.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.