MMsINC Database Search


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

MMsINC code: MMs00177594

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)CCc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H17N3O/c1-12(21)18-14-6-4-5-13(11-14)9-10-17-19-15-7-2-3-8-16(15)20-17/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0434 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.71025	SlogP: 3.30644	Reactive groups: 0

Topological Properties
Globularity: 0.0227753	Sterimol/B1: 2.39635	Sterimol/B2: 2.61849	Sterimol/B3: 3.14941
Sterimol/B4: 6.83452	Sterimol/L: 18.5743

Surface and Volume Properties
Accessible surface: 549.137	Positive charged surface: 339.748	Negative charged surface: 209.388	Volume: 278.625
Hydrophobic surface: 455.114	Hydrophilic surface: 94.023

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