MMsINC Database Search


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

MMsINC code: MMs00422058

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(N\C(=C\c1[nH]ccc1)\C(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-16(12-5-2-1-3-6-12)20-15(11-14-7-4-10-18-14)17(22)19-13-8-9-13/h1-7,10-11,13,18H,8-9H2,(H,19,22)(H,20,21)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3281 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.19137	SlogP: 2.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0983487	Sterimol/B1: 2.51094	Sterimol/B2: 3.35464	Sterimol/B3: 3.95954
Sterimol/B4: 10.433	Sterimol/L: 14.1614

Surface and Volume Properties
Accessible surface: 555.015	Positive charged surface: 297.856	Negative charged surface: 257.159	Volume: 289.75
Hydrophobic surface: 420.643	Hydrophilic surface: 134.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.