MMsINC Database Search


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MMsINC code: MMs03613050

Type: Neutral
Formula: C₂₈H₂₇NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H27NO2/c1-19-9-13-21(14-10-19)26-17-24(23-7-5-6-8-25(23)29-26)27(30)31-18-20-11-15-22(16-12-20)28(2,3)4/h5-17H,18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.387 kcal/mol

Physical Properties
Molecular Weight: 409.529 g/mol	logS: -9.01173	SlogP: 7.13112	Reactive groups: 0

Topological Properties
Globularity: 0.0389792	Sterimol/B1: 1.969	Sterimol/B2: 3.62486	Sterimol/B3: 3.70386
Sterimol/B4: 13.0187	Sterimol/L: 18.1398

Surface and Volume Properties
Accessible surface: 748.115	Positive charged surface: 434.857	Negative charged surface: 302.637	Volume: 422.375
Hydrophobic surface: 643.582	Hydrophilic surface: 104.533

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

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Ions/Tautomers related molecules: no related molecules available.