MMsINC Database Search


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

MMsINC code: MMs00091710

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C21H18N2O2/c1-2-14-9-11-16(12-10-14)22-19(24)13-23-18-8-4-6-15-5-3-7-17(20(15)18)21(23)25/h3-12H,2,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.946 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -6.46683	SlogP: 4.00107	Reactive groups: 0

Topological Properties
Globularity: 0.0790729	Sterimol/B1: 3.44457	Sterimol/B2: 3.57971	Sterimol/B3: 4.75534
Sterimol/B4: 5.79564	Sterimol/L: 17.6985

Surface and Volume Properties
Accessible surface: 602.834	Positive charged surface: 349.424	Negative charged surface: 242.039	Volume: 322.625
Hydrophobic surface: 495.69	Hydrophilic surface: 107.144

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.