MMsINC Database Search


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MMsINC code: MMs02772291

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N1CC(N(CC1C)C(=O)c1ccccc1C)C)c1ccccc1C

InChI:

InChI=1/C22H26N2O2/c1-15-9-5-7-11-19(15)21(25)23-13-18(4)24(14-17(23)3)22(26)20-12-8-6-10-16(20)2/h5-12,17-18H,13-14H2,1-4H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.811 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.0106	SlogP: 3.67864	Reactive groups: 0

Topological Properties
Globularity: 0.107964	Sterimol/B1: 2.21865	Sterimol/B2: 3.98182	Sterimol/B3: 4.71163
Sterimol/B4: 6.52096	Sterimol/L: 16.6138

Surface and Volume Properties
Accessible surface: 596.72	Positive charged surface: 369.018	Negative charged surface: 227.702	Volume: 355.75
Hydrophobic surface: 526.029	Hydrophilic surface: 70.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.