MMsINC Database Search


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MMsINC code: MMs02692231

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1cc(ccc1)C(OCC)n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H21NO2/c1-3-25-22(16-9-8-10-17(15-16)24-2)23-20-13-6-4-11-18(20)19-12-5-7-14-21(19)23/h4-15,22H,3H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5542 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.58433	SlogP: 5.482	Reactive groups: 0

Topological Properties
Globularity: 0.402271	Sterimol/B1: 2.1014	Sterimol/B2: 2.36385	Sterimol/B3: 7.93446
Sterimol/B4: 10.0303	Sterimol/L: 13.0829

Surface and Volume Properties
Accessible surface: 587.695	Positive charged surface: 368.242	Negative charged surface: 208.523	Volume: 339.25
Hydrophobic surface: 552.721	Hydrophilic surface: 34.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.