MMsINC Database Search


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MMsINC code: MMs00162436

Type: Neutral
Formula: C₂₇H₂₈N₂O₃

SMILES:

O(C)c1ccc(N2C(C=C(Nc3ccc(OC)cc3)C2=O)c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C27H28N2O3/c1-18(2)19-5-7-20(8-6-19)26-17-25(28-21-9-13-23(31-3)14-10-21)27(30)29(26)22-11-15-24(32-4)16-12-22/h5-18,26,28H,1-4H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.381 kcal/mol

Physical Properties
Molecular Weight: 428.532 g/mol	logS: -7.16501	SlogP: 6.0066	Reactive groups: 0

Topological Properties
Globularity: 0.0638287	Sterimol/B1: 2.23089	Sterimol/B2: 2.96659	Sterimol/B3: 5.05162
Sterimol/B4: 11.7671	Sterimol/L: 19.4985

Surface and Volume Properties
Accessible surface: 747.885	Positive charged surface: 513.078	Negative charged surface: 234.807	Volume: 434
Hydrophobic surface: 639.063	Hydrophilic surface: 108.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.