MMsINC Database Search


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MMsINC code: MMs01012910

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(CCC)c1ccc(cc1)CNC(=O)Cn1c(cc(C(=O)C)c1C)-c1ccccc1

InChI:

InChI=1/C25H28N2O3/c1-4-14-30-22-12-10-20(11-13-22)16-26-25(29)17-27-18(2)23(19(3)28)15-24(27)21-8-6-5-7-9-21/h5-13,15H,4,14,16-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7979 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.26278	SlogP: 5.30412	Reactive groups: 0

Topological Properties
Globularity: 0.0227647	Sterimol/B1: 3.03619	Sterimol/B2: 3.9481	Sterimol/B3: 6.00575
Sterimol/B4: 6.22682	Sterimol/L: 22.0822

Surface and Volume Properties
Accessible surface: 743.421	Positive charged surface: 458.693	Negative charged surface: 284.728	Volume: 413.625
Hydrophobic surface: 636.477	Hydrophilic surface: 106.944

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.