MMsINC Database Search


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MMsINC code: MMs01066155

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C25H28N2O3/c1-17-4-10-22(11-5-17)29-16-23-19(3)30-24(26-23)20-6-8-21(9-7-20)25(28)27-14-12-18(2)13-15-27/h4-11,18H,12-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.593 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.95309	SlogP: 5.67594	Reactive groups: 0

Topological Properties
Globularity: 0.0459816	Sterimol/B1: 2.51601	Sterimol/B2: 3.97023	Sterimol/B3: 4.29297
Sterimol/B4: 8.01422	Sterimol/L: 22.6295

Surface and Volume Properties
Accessible surface: 744.464	Positive charged surface: 485.108	Negative charged surface: 259.356	Volume: 407.125
Hydrophobic surface: 652.637	Hydrophilic surface: 91.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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.