MMsINC Database Search


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MMsINC code: MMs03127996

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCCC)ccc2NCCCC

InChI:

InChI=1/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.81 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.56632	SlogP: 4.886	Reactive groups: 0

Topological Properties
Globularity: 0.0199307	Sterimol/B1: 2.47827	Sterimol/B2: 2.48927	Sterimol/B3: 2.93452
Sterimol/B4: 10.4634	Sterimol/L: 18.5827

Surface and Volume Properties
Accessible surface: 663.868	Positive charged surface: 456.619	Negative charged surface: 207.25	Volume: 359.875
Hydrophobic surface: 540.441	Hydrophilic surface: 123.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.