MMsINC Database Search


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

MMsINC code: MMs01038373

Type: Neutral
Formula: C₂₅H₂₉NO₃

SMILES:

o1cccc1CN(Cc1ccc(cc1)C)C(=O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H29NO3/c1-19-7-9-20(10-8-19)16-26(17-23-6-5-15-28-23)24(27)18-29-22-13-11-21(12-14-22)25(2,3)4/h5-15H,16-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.408 kcal/mol

Physical Properties
Molecular Weight: 391.511 g/mol	logS: -7.28271	SlogP: 6.02612	Reactive groups: 0

Topological Properties
Globularity: 0.0634744	Sterimol/B1: 2.4133	Sterimol/B2: 2.90052	Sterimol/B3: 5.06535
Sterimol/B4: 11.2614	Sterimol/L: 18.8771

Surface and Volume Properties
Accessible surface: 710.3	Positive charged surface: 415.628	Negative charged surface: 294.672	Volume: 407.75
Hydrophobic surface: 607.052	Hydrophilic surface: 103.248

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.