MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01676280

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccccc1CN(C(=O)c1cc2nc[nH]c2cc1)C

InChI:

InChI=1/C17H17N3O2/c1-20(10-13-5-3-4-6-16(13)22-2)17(21)12-7-8-14-15(9-12)19-11-18-14/h3-9,11H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.694 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.663	SlogP: 3.1101	Reactive groups: 0

Topological Properties
Globularity: 0.0903373	Sterimol/B1: 2.24438	Sterimol/B2: 3.65436	Sterimol/B3: 3.77255
Sterimol/B4: 7.22326	Sterimol/L: 14.6755

Surface and Volume Properties
Accessible surface: 516.995	Positive charged surface: 372.944	Negative charged surface: 144.05	Volume: 283.25
Hydrophobic surface: 436.694	Hydrophilic surface: 80.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.