MMsINC Database Search


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

MMsINC code: MMs01072479

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O=C(C)c1cc(NC(=O)\C=C\c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C21H17NO2/c1-15(23)18-9-5-10-19(14-18)22-21(24)13-12-17-8-4-7-16-6-2-3-11-20(16)17/h2-14H,1H3,(H,22,24)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4182 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -6.05084	SlogP: 4.6943	Reactive groups: 0

Topological Properties
Globularity: 0.0147085	Sterimol/B1: 2.31353	Sterimol/B2: 2.97164	Sterimol/B3: 3.40636
Sterimol/B4: 6.89206	Sterimol/L: 17.7556

Surface and Volume Properties
Accessible surface: 585.176	Positive charged surface: 301.214	Negative charged surface: 273.014	Volume: 315.25
Hydrophobic surface: 498.043	Hydrophilic surface: 87.133

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.