MMsINC Database Search


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MMsINC code: MMs01178197

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1ccccc1C(=O)N(Cc1n(c2c(c1)cccc2)C)C1CCCCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.3 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.38262	SlogP: 5.5656	Reactive groups: 0

Topological Properties
Globularity: 0.361478	Sterimol/B1: 3.41673	Sterimol/B2: 3.50461	Sterimol/B3: 7.34167
Sterimol/B4: 8.56821	Sterimol/L: 14.1584

Surface and Volume Properties
Accessible surface: 638.028	Positive charged surface: 448.282	Negative charged surface: 186.581	Volume: 403.375
Hydrophobic surface: 600.689	Hydrophilic surface: 37.339

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.