MMsINC Database Search


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MMsINC code: MMs01121112

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C(=O)c1ccccc1C)c1n(nc(c1)CCC)-c1ccc(cc1C)C

InChI:

InChI=1/C22H24N2O2/c1-5-8-18-14-21(26-22(25)19-10-7-6-9-16(19)3)24(23-18)20-12-11-15(2)13-17(20)4/h6-7,9-14H,5,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.098 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.1028	SlogP: 4.96923	Reactive groups: 0

Topological Properties
Globularity: 0.0669247	Sterimol/B1: 2.36917	Sterimol/B2: 2.79124	Sterimol/B3: 4.65656
Sterimol/B4: 12.2594	Sterimol/L: 15.506

Surface and Volume Properties
Accessible surface: 656.506	Positive charged surface: 411.721	Negative charged surface: 244.785	Volume: 358.25
Hydrophobic surface: 614.452	Hydrophilic surface: 42.054

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.