MMsINC Database Search


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MMsINC code: MMs00173443

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O1C2=C(C(C3=C1CCCC3=O)c1ccc(N3CCCC3)cc1)C(=O)CCC2

InChI:

InChI=1/C23H25NO3/c25-17-5-3-7-19-22(17)21(23-18(26)6-4-8-20(23)27-19)15-9-11-16(12-10-15)24-13-1-2-14-24/h9-12,21H,1-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.412 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -4.31769	SlogP: 4.4148	Reactive groups: 1

Topological Properties
Globularity: 0.161849	Sterimol/B1: 2.51537	Sterimol/B2: 5.29549	Sterimol/B3: 5.62898
Sterimol/B4: 6.86652	Sterimol/L: 14.7372

Surface and Volume Properties
Accessible surface: 610.951	Positive charged surface: 436.721	Negative charged surface: 174.23	Volume: 353.375
Hydrophobic surface: 533.053	Hydrophilic surface: 77.898

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.