MMsINC Database Search


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MMsINC code: MMs01891692

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C)c1ccc(Nc2nc3CC(CC(=O)c3cn2)C)cc1

InChI:

InChI=1/C16H17N3O2/c1-10-7-14-13(15(20)8-10)9-17-16(19-14)18-11-3-5-12(21-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8582 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.80079	SlogP: 2.99377	Reactive groups: 0

Topological Properties
Globularity: 0.0256301	Sterimol/B1: 2.38976	Sterimol/B2: 3.61181	Sterimol/B3: 4.11555
Sterimol/B4: 5.15517	Sterimol/L: 17.2932

Surface and Volume Properties
Accessible surface: 522.59	Positive charged surface: 375.583	Negative charged surface: 147.006	Volume: 274.25
Hydrophobic surface: 404.163	Hydrophilic surface: 118.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.