MMsINC Database Search


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MMsINC code: MMs01444615

Type: Neutral
Formula: C₂₈H₂₇NO₂

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)c1c2c(nc(CCC)c1CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.94 kcal/mol

Physical Properties
Molecular Weight: 409.529 g/mol	logS: -7.59702	SlogP: 6.79154	Reactive groups: 0

Topological Properties
Globularity: 0.153432	Sterimol/B1: 3.92835	Sterimol/B2: 4.29078	Sterimol/B3: 5.53943
Sterimol/B4: 9.3221	Sterimol/L: 15.8298

Surface and Volume Properties
Accessible surface: 707.034	Positive charged surface: 412.741	Negative charged surface: 289.249	Volume: 423.875
Hydrophobic surface: 631.167	Hydrophilic surface: 75.867

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.