MMsINC Database Search


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MMsINC code: MMs02280802

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O=C1N(CN(C(OCc2ccccc2)=O)C(C1)(C)C)C(C)c1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-17(19-12-8-5-9-13-19)23-16-24(22(2,3)14-20(23)25)21(26)27-15-18-10-6-4-7-11-18/h4-13,17H,14-16H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3789 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.05421	SlogP: 4.7167	Reactive groups: 0

Topological Properties
Globularity: 0.1813	Sterimol/B1: 2.28451	Sterimol/B2: 3.58319	Sterimol/B3: 6.17672
Sterimol/B4: 8.16573	Sterimol/L: 15.1133

Surface and Volume Properties
Accessible surface: 640.339	Positive charged surface: 394.298	Negative charged surface: 246.041	Volume: 367.25
Hydrophobic surface: 534.116	Hydrophilic surface: 106.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.