MMsINC Database Search


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

MMsINC code: MMs00228196

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C21H18N2O2/c1-14(15-10-12-22-13-11-15)23-21(24)20-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)20/h2-14,20H,1H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4705 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.62086	SlogP: 4.2921	Reactive groups: 0

Topological Properties
Globularity: 0.113882	Sterimol/B1: 2.07311	Sterimol/B2: 2.9503	Sterimol/B3: 4.27257
Sterimol/B4: 9.38146	Sterimol/L: 15.2083

Surface and Volume Properties
Accessible surface: 572.089	Positive charged surface: 361.145	Negative charged surface: 210.944	Volume: 322.875
Hydrophobic surface: 516.732	Hydrophilic surface: 55.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.