MMsINC Database Search


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

MMsINC code: MMs00592573

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)Nc1ccccc1

InChI:

InChI=1/C15H17N3O/c1-18(2)14-10-8-13(9-11-14)17-15(19)16-12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3798 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.17946	SlogP: 3.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0378647	Sterimol/B1: 2.2269	Sterimol/B2: 2.44583	Sterimol/B3: 3.94655
Sterimol/B4: 6.10505	Sterimol/L: 16.529

Surface and Volume Properties
Accessible surface: 509.489	Positive charged surface: 354.462	Negative charged surface: 155.027	Volume: 258.75
Hydrophobic surface: 447.252	Hydrophilic surface: 62.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.