MMsINC Database Search


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

MMsINC code: MMs03670956

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1c(cccc1C)C(C)C

InChI:

InChI=1/C27H26N2O2/c1-17(2)21-13-7-9-18(3)26(21)29-27(30)23-16-25(19-10-8-11-20(15-19)31-4)28-24-14-6-5-12-22(23)24/h5-17H,1-4H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.246 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.74035	SlogP: 6.59452	Reactive groups: 0

Topological Properties
Globularity: 0.06781	Sterimol/B1: 2.44735	Sterimol/B2: 5.90453	Sterimol/B3: 6.12239
Sterimol/B4: 7.80954	Sterimol/L: 18.8026

Surface and Volume Properties
Accessible surface: 708.845	Positive charged surface: 427.759	Negative charged surface: 270.821	Volume: 414.125
Hydrophobic surface: 622.161	Hydrophilic surface: 86.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.