MMsINC Database Search


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MMsINC code: MMs03210610

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O1c2cc(N3CCOCC3)ccc2C=CC12Oc1c(C=C2C)cccc1

InChI:

InChI=1/C22H21NO3/c1-16-14-18-4-2-3-5-20(18)25-22(16)9-8-17-6-7-19(15-21(17)26-22)23-10-12-24-13-11-23/h2-9,14-15H,10-13H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.458 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.82822	SlogP: 4.121	Reactive groups: 0

Topological Properties
Globularity: 0.0594036	Sterimol/B1: 2.27914	Sterimol/B2: 3.45003	Sterimol/B3: 5.11792
Sterimol/B4: 5.9658	Sterimol/L: 17.8065

Surface and Volume Properties
Accessible surface: 570.77	Positive charged surface: 378.243	Negative charged surface: 192.527	Volume: 336.125
Hydrophobic surface: 513.64	Hydrophilic surface: 57.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.