MMsINC Database Search


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MMsINC code: MMs02961214

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(CCC(=O)Nc2ccc(cc2)CC)c1C)-c1ccccc1)CC

InChI:

InChI=1/C25H28N2O3/c1-4-19-11-13-21(14-12-19)26-24(28)15-16-27-18(3)22(25(29)30-5-2)17-23(27)20-9-7-6-8-10-20/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)=95.6424 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.00711	SlogP: 5.49779	Reactive groups: 0

Topological Properties
Globularity: 0.0322765	Sterimol/B1: 3.24687	Sterimol/B2: 3.50524	Sterimol/B3: 3.93954
Sterimol/B4: 9.08064	Sterimol/L: 22.449

Surface and Volume Properties
Accessible surface: 747.011	Positive charged surface: 466.823	Negative charged surface: 280.188	Volume: 412.25
Hydrophobic surface: 621.12	Hydrophilic surface: 125.891

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.