MMsINC Database Search


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

MMsINC code: MMs02056824

Type: Neutral
Formula: C₂₇H₂₅NO₃

SMILES:

O1c2c(cccc2)C(=O)CC12CCN(CC2)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H25NO3/c29-23-19-27(31-24-14-8-7-13-22(23)24)15-17-28(18-16-27)26(30)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.419 kcal/mol

Physical Properties
Molecular Weight: 411.501 g/mol	logS: -5.86172	SlogP: 4.8451	Reactive groups: 0

Topological Properties
Globularity: 0.126009	Sterimol/B1: 3.68402	Sterimol/B2: 3.90676	Sterimol/B3: 4.2414
Sterimol/B4: 7.3723	Sterimol/L: 17.3175

Surface and Volume Properties
Accessible surface: 665.154	Positive charged surface: 392.215	Negative charged surface: 272.939	Volume: 404.625
Hydrophobic surface: 605.537	Hydrophilic surface: 59.617

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.