MMsINC Database Search


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MMsINC code: MMs02961191

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(CCC(=O)Nc2ccccc2CC)c1C)-c1ccccc1)CC

InChI:

InChI=1/C25H28N2O3/c1-4-19-11-9-10-14-22(19)26-24(28)15-16-27-18(3)21(25(29)30-5-2)17-23(27)20-12-7-6-8-13-20/h6-14,17H,4-5,15-16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.493 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.69366	SlogP: 5.49779	Reactive groups: 0

Topological Properties
Globularity: 0.0731869	Sterimol/B1: 2.18479	Sterimol/B2: 2.99941	Sterimol/B3: 6.72563
Sterimol/B4: 9.41105	Sterimol/L: 20.0017

Surface and Volume Properties
Accessible surface: 732.349	Positive charged surface: 451.741	Negative charged surface: 280.608	Volume: 415.125
Hydrophobic surface: 618.605	Hydrophilic surface: 113.744

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.