MMsINC Database Search


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

MMsINC code: MMs00262837

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H23NO/c1-23(2,3)18-12-9-17(10-13-18)22(25)24-20-14-11-16-8-7-15-5-4-6-19(20)21(15)16/h4-6,9-14H,7-8H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.011 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -8.09813	SlogP: 5.48814	Reactive groups: 0

Topological Properties
Globularity: 0.0250209	Sterimol/B1: 2.47563	Sterimol/B2: 3.92382	Sterimol/B3: 4.50005
Sterimol/B4: 6.04073	Sterimol/L: 17.8675

Surface and Volume Properties
Accessible surface: 594.542	Positive charged surface: 354.665	Negative charged surface: 230.356	Volume: 344.125
Hydrophobic surface: 511.271	Hydrophilic surface: 83.271

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.