MMsINC Database Search


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

MMsINC code: MMs00869412

Type: Neutral
Formula: C₃₀H₂₅NO₃

SMILES:

O1C=C(C(=O)c2c1c(CN(Cc1ccccc1)Cc1ccccc1)c(O)cc2)c1ccccc1

InChI:

InChI=1/C30H25NO3/c32-28-17-16-25-29(33)27(24-14-8-3-9-15-24)21-34-30(25)26(28)20-31(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-17,21,32H,18-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.218 kcal/mol

Physical Properties
Molecular Weight: 447.534 g/mol	logS: -7.30458	SlogP: 7.01	Reactive groups: 1

Topological Properties
Globularity: 0.136165	Sterimol/B1: 2.40372	Sterimol/B2: 3.62134	Sterimol/B3: 5.27899
Sterimol/B4: 9.58592	Sterimol/L: 19.0154

Surface and Volume Properties
Accessible surface: 723.518	Positive charged surface: 412.482	Negative charged surface: 311.036	Volume: 445.25
Hydrophobic surface: 655.945	Hydrophilic surface: 67.573

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00869413
CHEMDIV-ZINC01913334