MMsINC Database Search


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MMsINC code: MMs00909780

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C25H26N2O3/c1-3-4-5-6-19-7-16-24(26-17-19)20-8-10-21(11-9-20)25(29)30-23-14-12-22(13-15-23)27-18(2)28/h7-17H,3-6H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.346 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -7.06678	SlogP: 5.65887	Reactive groups: 0

Topological Properties
Globularity: 0.0204475	Sterimol/B1: 2.43844	Sterimol/B2: 2.80485	Sterimol/B3: 4.56086
Sterimol/B4: 5.14951	Sterimol/L: 26.6043

Surface and Volume Properties
Accessible surface: 764.363	Positive charged surface: 480.388	Negative charged surface: 278.505	Volume: 408.625
Hydrophobic surface: 643.334	Hydrophilic surface: 121.029

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