MMsINC Database Search


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MMsINC code: MMs03243055

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C)c1ccccc1C(OCC)n1nnc2c1cccc2

InChI:

InChI=1/C16H17N3O2/c1-3-21-16(12-8-4-7-11-15(12)20-2)19-14-10-6-5-9-13(14)17-18-19/h4-11,16H,3H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3936 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.21953	SlogP: 3.1188	Reactive groups: 0

Topological Properties
Globularity: 0.266122	Sterimol/B1: 2.23797	Sterimol/B2: 2.83266	Sterimol/B3: 5.13824
Sterimol/B4: 9.66401	Sterimol/L: 12.8036

Surface and Volume Properties
Accessible surface: 515.725	Positive charged surface: 328.424	Negative charged surface: 187.301	Volume: 279.5
Hydrophobic surface: 440.555	Hydrophilic surface: 75.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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.