MMsINC Database Search


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MMsINC code: MMs01380363

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2O2/c25-21(18-7-2-1-3-8-18)23-12-14-24(15-13-23)22(26)20-11-10-17-6-4-5-9-19(17)16-20/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.461 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.28622	SlogP: 3.438	Reactive groups: 0

Topological Properties
Globularity: 0.0843128	Sterimol/B1: 2.54204	Sterimol/B2: 3.14546	Sterimol/B3: 3.80755
Sterimol/B4: 8.6867	Sterimol/L: 15.115

Surface and Volume Properties
Accessible surface: 594.004	Positive charged surface: 351.232	Negative charged surface: 233.545	Volume: 338.25
Hydrophobic surface: 528.915	Hydrophilic surface: 65.089

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.