MMsINC Database Search


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MMsINC code: MMs00210552

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)Cc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H22N2O2/c26-22(17-18-7-2-1-3-8-18)24-13-15-25(16-14-24)23(27)21-12-6-10-19-9-4-5-11-20(19)21/h1-12H,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.401 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.34769	SlogP: 3.36687	Reactive groups: 0

Topological Properties
Globularity: 0.0887746	Sterimol/B1: 3.24548	Sterimol/B2: 4.77157	Sterimol/B3: 4.86778
Sterimol/B4: 5.00216	Sterimol/L: 18.6966

Surface and Volume Properties
Accessible surface: 630.449	Positive charged surface: 383.122	Negative charged surface: 236.995	Volume: 357.375
Hydrophobic surface: 580.407	Hydrophilic surface: 50.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.