MMsINC Database Search


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MMsINC code: MMs01076557

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O(CC(O)CNc1nc(cc(n1)C)C)c1cc(ccc1)C

InChI:

InChI=1/C16H21N3O2/c1-11-5-4-6-15(7-11)21-10-14(20)9-17-16-18-12(2)8-13(3)19-16/h4-8,14,20H,9-10H2,1-3H3,(H,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2262 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.42882	SlogP: 2.25366	Reactive groups: 0

Topological Properties
Globularity: 0.0142037	Sterimol/B1: 2.14427	Sterimol/B2: 3.32418	Sterimol/B3: 3.53853
Sterimol/B4: 5.68488	Sterimol/L: 19.0027

Surface and Volume Properties
Accessible surface: 592.073	Positive charged surface: 397.234	Negative charged surface: 194.839	Volume: 291
Hydrophobic surface: 498.938	Hydrophilic surface: 93.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.