MMsINC Database Search


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MMsINC code: MMs01059936

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCC(C)c1ccccc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O/c1-5-24-17(4)16(3)20-13-19(11-12-21(20)24)22(25)23-14-15(2)18-9-7-6-8-10-18/h6-13,15H,5,14H2,1-4H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2036 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.54713	SlogP: 5.07794	Reactive groups: 0

Topological Properties
Globularity: 0.0327998	Sterimol/B1: 2.42783	Sterimol/B2: 2.77238	Sterimol/B3: 4.58591
Sterimol/B4: 7.54966	Sterimol/L: 19.3484

Surface and Volume Properties
Accessible surface: 635.933	Positive charged surface: 388.268	Negative charged surface: 242.444	Volume: 359.75
Hydrophobic surface: 550.179	Hydrophilic surface: 85.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.