MMsINC Database Search


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

MMsINC code: MMs02846984

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C(c1cc(ccc1)C)c1ccccc1)C(=O)c1cccnc1

InChI:

InChI=1/C20H17NO2/c1-15-7-5-10-17(13-15)19(16-8-3-2-4-9-16)23-20(22)18-11-6-12-21-14-18/h2-14,19H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7922 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -4.51819	SlogP: 4.43192	Reactive groups: 0

Topological Properties
Globularity: 0.170927	Sterimol/B1: 2.43385	Sterimol/B2: 2.58691	Sterimol/B3: 5.49457
Sterimol/B4: 8.84772	Sterimol/L: 15.1599

Surface and Volume Properties
Accessible surface: 566.226	Positive charged surface: 335.221	Negative charged surface: 231.005	Volume: 307.25
Hydrophobic surface: 521.826	Hydrophilic surface: 44.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.