MMsINC Database Search


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

MMsINC code: MMs00909782

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)-c2ncc(cc2)CCCCC)cc1)C

InChI:

InChI=1/C25H26N2O3/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-20(11-9-19)24(28)27-22-14-12-21(13-15-22)25(29)30-2/h7-17H,3-6H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.59 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -7.09499	SlogP: 5.52017	Reactive groups: 0

Topological Properties
Globularity: 0.0137301	Sterimol/B1: 2.51167	Sterimol/B2: 3.69176	Sterimol/B3: 4.36342
Sterimol/B4: 4.48377	Sterimol/L: 26.6889

Surface and Volume Properties
Accessible surface: 753.415	Positive charged surface: 496.342	Negative charged surface: 251.791	Volume: 404.75
Hydrophobic surface: 638.901	Hydrophilic surface: 114.514

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.