MMsINC Database Search


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MMsINC code: MMs02576877

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CCOc1ccccc1)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C21H25NO3/c23-21(22-18-7-3-1-4-8-18)17-11-13-20(14-12-17)25-16-15-24-19-9-5-2-6-10-19/h2,5-6,9-14,18H,1,3-4,7-8,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2475 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.89725	SlogP: 4.2069	Reactive groups: 0

Topological Properties
Globularity: 0.0311953	Sterimol/B1: 3.29521	Sterimol/B2: 3.55871	Sterimol/B3: 3.74117
Sterimol/B4: 4.37587	Sterimol/L: 22.3752

Surface and Volume Properties
Accessible surface: 661.351	Positive charged surface: 436.992	Negative charged surface: 224.359	Volume: 345.75
Hydrophobic surface: 614.236	Hydrophilic surface: 47.115

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.