MMsINC Database Search


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MMsINC code: MMs02302170

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O(C(N(Cc1ccccc1)C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H23NO/c1-23(17-19-11-5-2-6-12-19)22(21-15-9-4-10-16-21)24-18-20-13-7-3-8-14-20/h2-16,22H,17-18H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5125 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -4.8155	SlogP: 5.6623	Reactive groups: 0

Topological Properties
Globularity: 0.14577	Sterimol/B1: 2.54031	Sterimol/B2: 3.89793	Sterimol/B3: 5.58557
Sterimol/B4: 8.42113	Sterimol/L: 15.2702

Surface and Volume Properties
Accessible surface: 589.199	Positive charged surface: 349.543	Negative charged surface: 239.656	Volume: 338.875
Hydrophobic surface: 573.011	Hydrophilic surface: 16.188

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.