MMsINC Database Search


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

MMsINC code: MMs01938684

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)c1[nH]c2cc(OC)ccc2c1

InChI:

InChI=1/C21H23N3O3/c1-26-16-8-7-15-13-18(22-17(15)14-16)21(25)24-11-9-23(10-12-24)19-5-3-4-6-20(19)27-2/h3-8,13-14,22H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.38 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.83919	SlogP: 3.1475	Reactive groups: 0

Topological Properties
Globularity: 0.0844346	Sterimol/B1: 2.42906	Sterimol/B2: 4.80627	Sterimol/B3: 4.96749
Sterimol/B4: 7.62336	Sterimol/L: 18.085

Surface and Volume Properties
Accessible surface: 643.323	Positive charged surface: 458.621	Negative charged surface: 179.116	Volume: 353.875
Hydrophobic surface: 567.671	Hydrophilic surface: 75.652

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.