MMsINC Database Search


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

MMsINC code: MMs01941015

Type: Neutral
Formula: C₂₃H₂₇N₃O₅

SMILES:

O(C)c1c(OC)c2cc([nH]c2cc1OC)C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C23H27N3O5/c1-28-19-8-6-5-7-18(19)25-9-11-26(12-10-25)23(27)17-13-15-16(24-17)14-20(29-2)22(31-4)21(15)30-3/h5-8,13-14,24H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.347 kcal/mol

Physical Properties
Molecular Weight: 425.485 g/mol	logS: -3.93995	SlogP: 3.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0831634	Sterimol/B1: 3.48719	Sterimol/B2: 3.94565	Sterimol/B3: 5.90676
Sterimol/B4: 7.46666	Sterimol/L: 19.4397

Surface and Volume Properties
Accessible surface: 719.878	Positive charged surface: 571.833	Negative charged surface: 143.723	Volume: 406.375
Hydrophobic surface: 638.396	Hydrophilic surface: 81.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.