MMsINC Database Search


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

MMsINC code: MMs00466023

Type: Neutral
Formula: C₂₄H₂₃NO

SMILES:

O=C(NC(C(CC=C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23NO/c1-2-12-22(19-13-6-3-7-14-19)23(20-15-8-4-9-16-20)25-24(26)21-17-10-5-11-18-21/h2-11,13-18,22-23H,1,12H2,(H,25,26)/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6417 kcal/mol

Physical Properties
Molecular Weight: 341.454 g/mol	logS: -6.00789	SlogP: 5.6131	Reactive groups: 0

Topological Properties
Globularity: 0.17999	Sterimol/B1: 3.62205	Sterimol/B2: 3.92646	Sterimol/B3: 5.248
Sterimol/B4: 8.88176	Sterimol/L: 15.2652

Surface and Volume Properties
Accessible surface: 625.664	Positive charged surface: 352.56	Negative charged surface: 273.104	Volume: 361.25
Hydrophobic surface: 560.97	Hydrophilic surface: 64.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.