MMsINC Database Search


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

MMsINC code: MMs01362330

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C(=O)c1cn(nc1-c1ccncc1)-c1ccccc1)C(C)C

InChI:

InChI=1/C18H17N3O2/c1-13(2)23-18(22)16-12-21(15-6-4-3-5-7-15)20-17(16)14-8-10-19-11-9-14/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7258 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.71198	SlogP: 3.4995	Reactive groups: 0

Topological Properties
Globularity: 0.0504736	Sterimol/B1: 2.26412	Sterimol/B2: 2.51111	Sterimol/B3: 4.15944
Sterimol/B4: 10.6605	Sterimol/L: 14.8297

Surface and Volume Properties
Accessible surface: 574.881	Positive charged surface: 357.903	Negative charged surface: 216.979	Volume: 302.125
Hydrophobic surface: 470.154	Hydrophilic surface: 104.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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.