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MMsINC code: MMs01148565

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(C)c1cc(-n2c(cc(C(=O)NCCCCC)c2C)-c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C25H30N2O3/c1-5-6-7-15-26-25(28)23-17-24(19-11-13-21(29-3)14-12-19)27(18(23)2)20-9-8-10-22(16-20)30-4/h8-14,16-17H,5-7,15H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.545 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -6.06085	SlogP: 5.38992	Reactive groups: 0

Topological Properties
Globularity: 0.0306566	Sterimol/B1: 3.31847	Sterimol/B2: 4.35443	Sterimol/B3: 6.0224
Sterimol/B4: 6.78017	Sterimol/L: 20.2278

Surface and Volume Properties
Accessible surface: 741.164	Positive charged surface: 537.453	Negative charged surface: 203.711	Volume: 419.875
Hydrophobic surface: 652.641	Hydrophilic surface: 88.523

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

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Ions/Tautomers related molecules: no related molecules available.