MMsINC Database Search


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

MMsINC code: MMs01180701

Type: Neutral
Formula: C₂₉H₂₅NO₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C29H25NO2/c31-29(27-15-16-28-26(19-27)17-18-32-28)30(20-22-7-3-1-4-8-22)21-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-16,19H,17-18,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.763 kcal/mol

Physical Properties
Molecular Weight: 419.524 g/mol	logS: -7.62145	SlogP: 6.66387	Reactive groups: 0

Topological Properties
Globularity: 0.0708298	Sterimol/B1: 2.53235	Sterimol/B2: 3.66117	Sterimol/B3: 4.34125
Sterimol/B4: 12.0043	Sterimol/L: 17.6565

Surface and Volume Properties
Accessible surface: 715.076	Positive charged surface: 392.257	Negative charged surface: 311.271	Volume: 421.625
Hydrophobic surface: 663.474	Hydrophilic surface: 51.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.