MMsINC Database Search


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MMsINC code: MMs01059930

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCc1ccc(cc1)C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O/c1-5-24-17(4)16(3)20-14-19(10-11-21(20)24)22(25)23-13-12-18-8-6-15(2)7-9-18/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)=61.0027 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.81928	SlogP: 4.82533	Reactive groups: 0

Topological Properties
Globularity: 0.0261793	Sterimol/B1: 2.40627	Sterimol/B2: 2.83989	Sterimol/B3: 4.50208
Sterimol/B4: 7.51178	Sterimol/L: 20.446

Surface and Volume Properties
Accessible surface: 656.282	Positive charged surface: 407.745	Negative charged surface: 242.566	Volume: 358.375
Hydrophobic surface: 584.226	Hydrophilic surface: 72.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.