MMsINC Database Search


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MMsINC code: MMs00172194

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C22H27N3O3/c1-3-21(26)25-15-13-24(14-16-25)19-9-7-18(8-10-19)23-22(27)17-5-11-20(12-6-17)28-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.004 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -4.08442	SlogP: 3.3962	Reactive groups: 0

Topological Properties
Globularity: 0.0250811	Sterimol/B1: 2.4283	Sterimol/B2: 2.62407	Sterimol/B3: 5.09166
Sterimol/B4: 5.33563	Sterimol/L: 23.6681

Surface and Volume Properties
Accessible surface: 701.11	Positive charged surface: 481.369	Negative charged surface: 219.741	Volume: 379
Hydrophobic surface: 566.326	Hydrophilic surface: 134.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.