MMsINC Database Search


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

MMsINC code: MMs00870413

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)CC)CC(=O)c1ccccc1

InChI:

InChI=1/C27H23NO3/c1-3-19-12-14-20(15-13-19)24-16-23(22-11-7-8-18(2)26(22)28-24)27(30)31-17-25(29)21-9-5-4-6-10-21/h4-16H,3,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.217 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -7.99919	SlogP: 5.81229	Reactive groups: 0

Topological Properties
Globularity: 0.0114017	Sterimol/B1: 2.0388	Sterimol/B2: 2.39658	Sterimol/B3: 3.44912
Sterimol/B4: 12.4351	Sterimol/L: 18.5413

Surface and Volume Properties
Accessible surface: 729.383	Positive charged surface: 406.582	Negative charged surface: 310.364	Volume: 406.5
Hydrophobic surface: 623.305	Hydrophilic surface: 106.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.