MMsINC Database Search


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MMsINC code: MMs01928342

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C1CCN(CC(=O)c2c3c([nH]c2)cccc3)C(C1C)c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-15-20(25)11-12-24(22(15)16-7-3-2-4-8-16)14-21(26)18-13-23-19-10-6-5-9-17(18)19/h2-10,13,15,22-23H,11-12,14H2,1H3/t15-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0909 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.09128	SlogP: 4.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0834076	Sterimol/B1: 3.24575	Sterimol/B2: 4.19268	Sterimol/B3: 4.98107
Sterimol/B4: 6.91078	Sterimol/L: 16.2678

Surface and Volume Properties
Accessible surface: 599.923	Positive charged surface: 352.683	Negative charged surface: 240.991	Volume: 344.5
Hydrophobic surface: 482.979	Hydrophilic surface: 116.944

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.