MMsINC Database Search


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MMsINC code: MMs00805127

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCCOc1c2nc(ccc2ccc1)C)c1ccccc1CO

InChI:

InChI=1/C20H21NO3/c1-15-10-11-16-7-4-9-19(20(16)21-15)24-13-5-12-23-18-8-3-2-6-17(18)14-22/h2-4,6-11,22H,5,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8236 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.1547	SlogP: 4.14982	Reactive groups: 0

Topological Properties
Globularity: 0.00739331	Sterimol/B1: 1.969	Sterimol/B2: 2.38295	Sterimol/B3: 2.51226
Sterimol/B4: 8.76561	Sterimol/L: 18.4101

Surface and Volume Properties
Accessible surface: 628.406	Positive charged surface: 414.377	Negative charged surface: 208.437	Volume: 324.375
Hydrophobic surface: 552.851	Hydrophilic surface: 75.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.