MMsINC Database Search


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

MMsINC code: MMs00561906

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C1N(Cc2cc3NCCc3cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14N2O2/c20-16-13-3-1-2-4-14(13)17(21)19(16)10-11-5-6-12-7-8-18-15(12)9-11/h1-6,9,18H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3377 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.68296	SlogP: 2.71717	Reactive groups: 0

Topological Properties
Globularity: 0.122185	Sterimol/B1: 2.70051	Sterimol/B2: 3.0266	Sterimol/B3: 5.07514
Sterimol/B4: 5.79001	Sterimol/L: 14.7037

Surface and Volume Properties
Accessible surface: 511.748	Positive charged surface: 322.54	Negative charged surface: 189.209	Volume: 265
Hydrophobic surface: 392.477	Hydrophilic surface: 119.271

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