MMsINC Database Search


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MMsINC code: MMs02075758

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc2CCC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C21H22N2O4/c1-26-17-7-5-15(12-18(17)27-2)21(25)22-16-10-13-4-3-9-23-19(24)8-6-14(11-16)20(13)23/h5,7,10-12H,3-4,6,8-9H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5933 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.00316	SlogP: 3.18144	Reactive groups: 0

Topological Properties
Globularity: 0.0344986	Sterimol/B1: 2.8011	Sterimol/B2: 3.01791	Sterimol/B3: 4.26507
Sterimol/B4: 7.1324	Sterimol/L: 18.2497

Surface and Volume Properties
Accessible surface: 628.317	Positive charged surface: 463.427	Negative charged surface: 164.89	Volume: 344.375
Hydrophobic surface: 535.315	Hydrophilic surface: 93.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.