MMsINC Database Search


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MMsINC code: MMs01328761

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C25H23NO3/c27-24(26-16-6-10-22-9-4-5-11-23(22)26)18-29-25(28)17-19-12-14-21(15-13-19)20-7-2-1-3-8-20/h1-5,7-9,11-15H,6,10,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.773 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.53054	SlogP: 4.41864	Reactive groups: 1

Topological Properties
Globularity: 0.0325772	Sterimol/B1: 3.59018	Sterimol/B2: 3.7941	Sterimol/B3: 3.88483
Sterimol/B4: 5.83256	Sterimol/L: 22.4544

Surface and Volume Properties
Accessible surface: 697.821	Positive charged surface: 408.598	Negative charged surface: 278.409	Volume: 383.875
Hydrophobic surface: 634.788	Hydrophilic surface: 63.033

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

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Ions/Tautomers related molecules: no related molecules available.