MMsINC Database Search


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MMsINC code: MMs00674946

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C2CCN(CC2)C(=O)c2ccccc2)cc1)C

InChI:

InChI=1/C21H22N2O4/c1-27-21(26)17-7-9-18(10-8-17)22-19(24)15-11-13-23(14-12-15)20(25)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.482 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.11204	SlogP: 2.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0627258	Sterimol/B1: 3.76384	Sterimol/B2: 4.1067	Sterimol/B3: 4.24209
Sterimol/B4: 5.98694	Sterimol/L: 19.7021

Surface and Volume Properties
Accessible surface: 646.132	Positive charged surface: 424.444	Negative charged surface: 221.688	Volume: 350.125
Hydrophobic surface: 539.598	Hydrophilic surface: 106.534

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.