MMsINC Database Search


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MMsINC code: MMs02572289

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(CC(=O)Nc1cc(ccc1C)C)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C23H28N2O3/c1-16-8-9-17(2)21(14-16)25-22(26)15-28-20-12-10-18(11-13-20)23(27)24-19-6-4-3-5-7-19/h8-14,19H,3-7,15H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4528 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -5.68335	SlogP: 4.38344	Reactive groups: 0

Topological Properties
Globularity: 0.0185434	Sterimol/B1: 2.72205	Sterimol/B2: 3.05283	Sterimol/B3: 4.16949
Sterimol/B4: 7.27025	Sterimol/L: 22.5354

Surface and Volume Properties
Accessible surface: 705.848	Positive charged surface: 465.479	Negative charged surface: 240.37	Volume: 383
Hydrophobic surface: 629.055	Hydrophilic surface: 76.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.