MMsINC Database Search


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MMsINC code: MMs01988051

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(CCCC(=O)Nc1ccc(N(CC)CC)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C22H30N2O2/c1-5-24(6-2)20-12-10-19(11-13-20)23-22(25)8-7-15-26-21-14-9-17(3)16-18(21)4/h9-14,16H,5-8,15H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4832 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -4.7316	SlogP: 4.94734	Reactive groups: 0

Topological Properties
Globularity: 0.0124981	Sterimol/B1: 2.50978	Sterimol/B2: 2.86556	Sterimol/B3: 3.35153
Sterimol/B4: 6.57949	Sterimol/L: 22.4949

Surface and Volume Properties
Accessible surface: 711.705	Positive charged surface: 489.374	Negative charged surface: 222.331	Volume: 378.25
Hydrophobic surface: 606.11	Hydrophilic surface: 105.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.