MMsINC Database Search


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MMsINC code: MMs00745235

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CCOCCOc1c2ncccc2ccc1)c1ccccc1OCC

InChI:

InChI=1/C21H23NO4/c1-2-24-18-9-3-4-10-19(18)25-15-13-23-14-16-26-20-11-5-7-17-8-6-12-22-21(17)20/h3-12H,2,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.394 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.38875	SlogP: 4.1079	Reactive groups: 0

Topological Properties
Globularity: 0.173052	Sterimol/B1: 2.20693	Sterimol/B2: 3.49266	Sterimol/B3: 5.72373
Sterimol/B4: 8.89042	Sterimol/L: 16.1255

Surface and Volume Properties
Accessible surface: 683.828	Positive charged surface: 485.108	Negative charged surface: 194.098	Volume: 352.75
Hydrophobic surface: 625.998	Hydrophilic surface: 57.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.