MMsINC Database Search


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MMsINC code: MMs01030509

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CCCNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cccc2)C

InChI:

InChI=1/C22H26N2O3/c1-16-8-10-17(11-9-16)15-24-20-7-4-3-6-18(20)19(21(24)22(25)26)14-23-12-5-13-27-2/h3-4,6-11,23H,5,12-15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5887 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.01784	SlogP: 4.35512	Reactive groups: 0

Topological Properties
Globularity: 0.0527205	Sterimol/B1: 2.13494	Sterimol/B2: 2.98615	Sterimol/B3: 5.53998
Sterimol/B4: 8.22788	Sterimol/L: 20.3648

Surface and Volume Properties
Accessible surface: 674.469	Positive charged surface: 464.82	Negative charged surface: 204.516	Volume: 371.125
Hydrophobic surface: 566.12	Hydrophilic surface: 108.349

Pharmacophoric Properties
Hydrogen bond donors: 3	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.