MMsINC Database Search


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MMsINC code: MMs00366772

Type: Neutral
Formula: C₂₅H₂₉NO₂

SMILES:

O(CCCC)c1ccc(cc1)-c1nc(ccc1)-c1ccc(OCCCC)cc1

InChI:

InChI=1/C25H29NO2/c1-3-5-18-27-22-14-10-20(11-15-22)24-8-7-9-25(26-24)21-12-16-23(17-13-21)28-19-6-4-2/h7-17H,3-6,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.451 kcal/mol

Physical Properties
Molecular Weight: 375.512 g/mol	logS: -7.10626	SlogP: 6.7734	Reactive groups: 0

Topological Properties
Globularity: 0.00477701	Sterimol/B1: 2.19174	Sterimol/B2: 2.37605	Sterimol/B3: 2.37713
Sterimol/B4: 7.90794	Sterimol/L: 26.5506

Surface and Volume Properties
Accessible surface: 743.945	Positive charged surface: 469.566	Negative charged surface: 263.308	Volume: 399
Hydrophobic surface: 666.355	Hydrophilic surface: 77.59

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.