MMsINC Database Search


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

MMsINC code: MMs03397575

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(C)c1[nH]c2cc(ccc2n1)C)c1ccccc1

InChI:

InChI=1/C17H17N3O/c1-11-8-9-14-15(10-11)20-16(19-14)12(2)18-17(21)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0276 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.35156	SlogP: 3.45782	Reactive groups: 0

Topological Properties
Globularity: 0.0378265	Sterimol/B1: 2.48617	Sterimol/B2: 3.91013	Sterimol/B3: 4.32511
Sterimol/B4: 5.52386	Sterimol/L: 17.1457

Surface and Volume Properties
Accessible surface: 546.851	Positive charged surface: 317.861	Negative charged surface: 228.99	Volume: 278.625
Hydrophobic surface: 455.348	Hydrophilic surface: 91.503

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.