MMsINC Database Search


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MMsINC code: MMs03187115

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)N(Cc1n(ccc1)Cc1ccccc1)CCCC

InChI:

InChI=1/C25H30N2O3/c1-4-5-15-27(25(28)23-14-13-22(29-2)17-24(23)30-3)19-21-12-9-16-26(21)18-20-10-7-6-8-11-20/h6-14,16-17H,4-5,15,18-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.106 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -4.59593	SlogP: 5.5289	Reactive groups: 0

Topological Properties
Globularity: 0.0876607	Sterimol/B1: 2.13949	Sterimol/B2: 3.67514	Sterimol/B3: 4.465
Sterimol/B4: 11.277	Sterimol/L: 19.0351

Surface and Volume Properties
Accessible surface: 718.216	Positive charged surface: 497.128	Negative charged surface: 221.088	Volume: 419.875
Hydrophobic surface: 632.73	Hydrophilic surface: 85.486

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.