MMsINC Database Search


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

MMsINC code: MMs00644711

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O=C1N(C(C(CC(O)=O)=C1Nc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H20N2O3/c27-21(28)16-20-22(25-18-12-6-2-7-13-18)24(29)26(19-14-8-3-9-15-19)23(20)17-10-4-1-5-11-17/h1-15,23,25H,16H2,(H,27,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.676 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -5.44724	SlogP: 4.7109	Reactive groups: 0

Topological Properties
Globularity: 0.108824	Sterimol/B1: 3.37444	Sterimol/B2: 4.42472	Sterimol/B3: 4.71059
Sterimol/B4: 8.7718	Sterimol/L: 15.1776

Surface and Volume Properties
Accessible surface: 627.074	Positive charged surface: 366.198	Negative charged surface: 260.876	Volume: 371.75
Hydrophobic surface: 524.533	Hydrophilic surface: 102.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00644712
CHEMBRIDGE-ZINC00842077