MMsINC Database Search


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MMsINC code: MMs01060176

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NC(C)C)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1724 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -5.08502	SlogP: 5.01946	Reactive groups: 0

Topological Properties
Globularity: 0.0600845	Sterimol/B1: 2.45421	Sterimol/B2: 4.37221	Sterimol/B3: 5.23939
Sterimol/B4: 7.35558	Sterimol/L: 17.9903

Surface and Volume Properties
Accessible surface: 627.86	Positive charged surface: 384.608	Negative charged surface: 237.883	Volume: 356
Hydrophobic surface: 538.501	Hydrophilic surface: 89.359

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.