MMsINC Database Search


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

MMsINC code: MMs01080200

Type: Neutral
Formula: C₂₈H₂₅NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)C)CC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C28H25NO3/c1-17-8-11-21(12-9-17)25-15-24(23-7-5-6-19(3)27(23)29-25)28(31)32-16-26(30)22-13-10-18(2)20(4)14-22/h5-15H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.732 kcal/mol

Physical Properties
Molecular Weight: 423.512 g/mol	logS: -8.43181	SlogP: 6.17518	Reactive groups: 0

Topological Properties
Globularity: 0.00539686	Sterimol/B1: 2.128	Sterimol/B2: 2.51309	Sterimol/B3: 2.75456
Sterimol/B4: 12.8912	Sterimol/L: 19.1225

Surface and Volume Properties
Accessible surface: 750.258	Positive charged surface: 419.386	Negative charged surface: 320.251	Volume: 424.375
Hydrophobic surface: 669.055	Hydrophilic surface: 81.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.