MMsINC Database Search


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MMsINC code: MMs00250951

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

O(CC)c1cc2C=C(CN(Cc3ccc(OC)cc3)C(=O)N(C)C)C(=O)Nc2cc1

InChI:

InChI=1/C23H27N3O4/c1-5-30-20-10-11-21-17(13-20)12-18(22(27)24-21)15-26(23(28)25(2)3)14-16-6-8-19(29-4)9-7-16/h6-13H,5,14-15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.756 kcal/mol

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -4.22246	SlogP: 3.8796	Reactive groups: 0

Topological Properties
Globularity: 0.0465074	Sterimol/B1: 3.68312	Sterimol/B2: 3.78697	Sterimol/B3: 5.24733
Sterimol/B4: 6.29295	Sterimol/L: 21.4697

Surface and Volume Properties
Accessible surface: 693.907	Positive charged surface: 506.593	Negative charged surface: 187.314	Volume: 398.5
Hydrophobic surface: 574.27	Hydrophilic surface: 119.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.