MMsINC Database Search


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

MMsINC code: MMs02020906

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)CC(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C23H26N2O2/c1-2-27-18-10-7-16(8-11-18)14-23(26)24-15-17-9-12-22-20(13-17)19-5-3-4-6-21(19)25-22/h7-13,25H,2-6,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0201 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.11668	SlogP: 4.57061	Reactive groups: 0

Topological Properties
Globularity: 0.021251	Sterimol/B1: 2.6383	Sterimol/B2: 3.79369	Sterimol/B3: 3.98342
Sterimol/B4: 6.58177	Sterimol/L: 21.9637

Surface and Volume Properties
Accessible surface: 694.718	Positive charged surface: 493.43	Negative charged surface: 195.586	Volume: 369.5
Hydrophobic surface: 587.804	Hydrophilic surface: 106.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.