MMsINC Database Search


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

MMsINC code: MMs01133255

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H26N2O2/c1-19(21-10-6-4-7-11-21)28-27(30)25-18-26(22-14-16-24(31-3)17-15-22)29(20(25)2)23-12-8-5-9-13-23/h4-19H,1-3H3,(H,28,30)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.047 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.54616	SlogP: 6.04782	Reactive groups: 0

Topological Properties
Globularity: 0.0571544	Sterimol/B1: 1.969	Sterimol/B2: 3.75764	Sterimol/B3: 3.86056
Sterimol/B4: 11.2016	Sterimol/L: 17.3336

Surface and Volume Properties
Accessible surface: 720.526	Positive charged surface: 437.258	Negative charged surface: 283.268	Volume: 419.875
Hydrophobic surface: 657.397	Hydrophilic surface: 63.129

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.