MMsINC Database Search


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MMsINC code: MMs01059846

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NC(CCc1ccccc1)C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O/c1-15(10-11-18-8-6-5-7-9-18)23-22(25)19-12-13-21-20(14-19)16(2)17(3)24(21)4/h5-9,12-15H,10-11H2,1-4H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0907 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.54713	SlogP: 4.90541	Reactive groups: 0

Topological Properties
Globularity: 0.0508988	Sterimol/B1: 2.12705	Sterimol/B2: 3.27003	Sterimol/B3: 5.46493
Sterimol/B4: 6.96014	Sterimol/L: 18.6663

Surface and Volume Properties
Accessible surface: 648.935	Positive charged surface: 405.799	Negative charged surface: 237.33	Volume: 355.5
Hydrophobic surface: 589.657	Hydrophilic surface: 59.278

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.