MMsINC Database Search


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MMsINC code: MMs01076556

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3557 kcal/mol

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

Topological Properties
Globularity: 0.0151691	Sterimol/B1: 2.54271	Sterimol/B2: 3.34826	Sterimol/B3: 3.68996
Sterimol/B4: 5.68679	Sterimol/L: 19.0665

Surface and Volume Properties
Accessible surface: 595.698	Positive charged surface: 399.663	Negative charged surface: 196.035	Volume: 292.375
Hydrophobic surface: 498.226	Hydrophilic surface: 97.472

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.