MMsINC Database Search


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

MMsINC code: MMs03212779

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(C)C1c2c(-c3c(nc4c(c5c(cc4)cccc5)c3)C1O)cccc2

InChI:

InChI=1/C22H17NO2/c1-25-22-16-9-5-4-8-15(16)18-12-17-14-7-3-2-6-13(14)10-11-19(17)23-20(18)21(22)24/h2-12,21-22,24H,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.857 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -6.46666	SlogP: 4.9805	Reactive groups: 0

Topological Properties
Globularity: 0.0793729	Sterimol/B1: 2.52058	Sterimol/B2: 3.56188	Sterimol/B3: 6.26384
Sterimol/B4: 7.11437	Sterimol/L: 14.8608

Surface and Volume Properties
Accessible surface: 561.605	Positive charged surface: 327.784	Negative charged surface: 209.075	Volume: 318.25
Hydrophobic surface: 494.06	Hydrophilic surface: 67.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.