MMsINC Database Search


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MMsINC code: MMs01030811

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCC(C)C)Cc1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-16(2)12-13-23-14-19-18-10-6-7-11-20(18)24(21(19)22(25)26)15-17-8-4-3-5-9-17/h3-11,16,23H,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)=57.3844 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.75893	SlogP: 5.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0585496	Sterimol/B1: 2.40632	Sterimol/B2: 4.84367	Sterimol/B3: 5.40894
Sterimol/B4: 6.07234	Sterimol/L: 18.0155

Surface and Volume Properties
Accessible surface: 637.046	Positive charged surface: 408.349	Negative charged surface: 223.003	Volume: 361.75
Hydrophobic surface: 503.095	Hydrophilic surface: 133.951

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.