MMsINC Database Search


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MMsINC code: MMs02402054

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O1CCN(Cc2ccccc2)C(C1(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2/c25-23(21-14-8-3-9-15-21)22(20-12-6-2-7-13-20)24(16-17-26-23)18-19-10-4-1-5-11-19/h1-15,22,25H,16-18H2/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.663 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -4.93703	SlogP: 4.7788	Reactive groups: 0

Topological Properties
Globularity: 0.163188	Sterimol/B1: 3.93016	Sterimol/B2: 4.09134	Sterimol/B3: 4.96465
Sterimol/B4: 6.48746	Sterimol/L: 16.3994

Surface and Volume Properties
Accessible surface: 581.895	Positive charged surface: 367.561	Negative charged surface: 214.334	Volume: 347.75
Hydrophobic surface: 540.706	Hydrophilic surface: 41.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.