MMsINC Database Search


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MMsINC code: MMs01137524

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1ccccc1-n1c(cc(C(=O)NC(C)c2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C27H26N2O2/c1-19(21-12-6-4-7-13-21)28-27(30)23-18-25(22-14-8-5-9-15-22)29(20(23)2)24-16-10-11-17-26(24)31-3/h4-19H,1-3H3,(H,28,30)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.761 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.54616	SlogP: 6.04782	Reactive groups: 0

Topological Properties
Globularity: 0.0916841	Sterimol/B1: 2.06815	Sterimol/B2: 3.86944	Sterimol/B3: 5.91457
Sterimol/B4: 9.69064	Sterimol/L: 17.9707

Surface and Volume Properties
Accessible surface: 716.692	Positive charged surface: 431.038	Negative charged surface: 285.654	Volume: 418.375
Hydrophobic surface: 663.204	Hydrophilic surface: 53.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.