MMsINC Database Search


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

MMsINC code: MMs00849187

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1c2CCCCc2nc(N)c1C#N)C

InChI:

InChI=1/C18H17N3O2/c1-23-18(22)12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)21-17(20)14(16)10-19/h6-9H,2-5H2,1H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5963 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.40673	SlogP: 2.86782	Reactive groups: 0

Topological Properties
Globularity: 0.0603959	Sterimol/B1: 2.82236	Sterimol/B2: 4.00966	Sterimol/B3: 4.47436
Sterimol/B4: 6.84285	Sterimol/L: 15.2934

Surface and Volume Properties
Accessible surface: 549.984	Positive charged surface: 382.029	Negative charged surface: 166.849	Volume: 296.25
Hydrophobic surface: 372.039	Hydrophilic surface: 177.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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.