MMsINC Database Search


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

MMsINC code: MMs02314088

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C(=O)C)c1ccc2c(cccc2)c1CN(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C22H21NO3/c1-16(24)23(14-18-8-4-3-5-9-18)15-21-20-11-7-6-10-19(20)12-13-22(21)26-17(2)25/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.24 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.43168	SlogP: 4.8466	Reactive groups: 0

Topological Properties
Globularity: 0.176967	Sterimol/B1: 2.13974	Sterimol/B2: 4.04129	Sterimol/B3: 6.0812
Sterimol/B4: 8.82295	Sterimol/L: 14.1468

Surface and Volume Properties
Accessible surface: 582.688	Positive charged surface: 319.973	Negative charged surface: 253.806	Volume: 345.625
Hydrophobic surface: 519.872	Hydrophilic surface: 62.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.