MMsINC Database Search


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MMsINC code: MMs00500153

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H17N3O2/c1-20-12-8-7-11(15(9-12)21-2)10-17-16-18-13-5-3-4-6-14(13)19-16/h3-9H,10H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0499 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.07144	SlogP: 3.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0561295	Sterimol/B1: 2.5043	Sterimol/B2: 3.65306	Sterimol/B3: 4.21813
Sterimol/B4: 7.02564	Sterimol/L: 17.7975

Surface and Volume Properties
Accessible surface: 553.943	Positive charged surface: 391.621	Negative charged surface: 162.322	Volume: 277.875
Hydrophobic surface: 462.83	Hydrophilic surface: 91.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.