MMsINC Database Search


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MMsINC code: MMs01060001

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1ccccc1CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O2/c1-5-24-16(3)15(2)19-14-18(10-11-20(19)24)22(25)23-13-12-17-8-6-7-9-21(17)26-4/h6-11,14H,5,12-13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5414 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.39574	SlogP: 4.52551	Reactive groups: 0

Topological Properties
Globularity: 0.0571889	Sterimol/B1: 2.34889	Sterimol/B2: 4.18004	Sterimol/B3: 5.17675
Sterimol/B4: 7.68942	Sterimol/L: 19.3618

Surface and Volume Properties
Accessible surface: 662.465	Positive charged surface: 437.148	Negative charged surface: 220.097	Volume: 363.875
Hydrophobic surface: 590.422	Hydrophilic surface: 72.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.