MMsINC Database Search


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MMsINC code: MMs01047644

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C27H28N2O2/c1-20-11-13-21(14-12-20)18-29-19-23(24-8-4-5-9-25(24)29)15-16-27(30)28-17-22-7-3-6-10-26(22)31-2/h3-14,19H,15-18H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8768 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -5.71841	SlogP: 5.78839	Reactive groups: 0

Topological Properties
Globularity: 0.0481958	Sterimol/B1: 2.80064	Sterimol/B2: 3.76455	Sterimol/B3: 5.51313
Sterimol/B4: 8.19873	Sterimol/L: 21.7128

Surface and Volume Properties
Accessible surface: 763.37	Positive charged surface: 494.153	Negative charged surface: 264.399	Volume: 426.25
Hydrophobic surface: 692.945	Hydrophilic surface: 70.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.