MMsINC Database Search


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

MMsINC code: MMs03081777

Type: Neutral
Formula: C₂₃H₂₇NO

SMILES:

Oc1c(c2[nH]c3c(c2cc1C)cccc3)C\C=C(\CCC=C(C)C)/C

InChI:

InChI=1/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7943 kcal/mol

Physical Properties
Molecular Weight: 333.475 g/mol	logS: -6.9928	SlogP: 6.57029	Reactive groups: 0

Topological Properties
Globularity: 0.188949	Sterimol/B1: 2.35946	Sterimol/B2: 2.40824	Sterimol/B3: 7.05938
Sterimol/B4: 8.45953	Sterimol/L: 16.6018

Surface and Volume Properties
Accessible surface: 646.642	Positive charged surface: 407.244	Negative charged surface: 228.392	Volume: 360.375
Hydrophobic surface: 587.082	Hydrophilic surface: 59.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.