MMsINC Database Search


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

MMsINC code: MMs00784137

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C25H24N2O4/c28-25(21-8-4-5-9-22(21)31-20-6-2-1-3-7-20)27-14-12-26(13-15-27)17-19-10-11-23-24(16-19)30-18-29-23/h1-11,16H,12-15,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.482 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -4.97746	SlogP: 4.432	Reactive groups: 0

Topological Properties
Globularity: 0.0614231	Sterimol/B1: 2.097	Sterimol/B2: 3.43539	Sterimol/B3: 4.92175
Sterimol/B4: 8.63751	Sterimol/L: 20.3724

Surface and Volume Properties
Accessible surface: 701.151	Positive charged surface: 466.37	Negative charged surface: 234.781	Volume: 401.25
Hydrophobic surface: 608.493	Hydrophilic surface: 92.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00784138
CHEMBRIDGE-ZINC04754397