MMsINC Database Search


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MMsINC code: MMs00155659

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)Nc1cc(N(C)C)ccc1C)CC

InChI:

InChI=1/C21H26N2O3/c1-5-26-21(25)18(13-16-9-7-6-8-10-16)20(24)22-19-14-17(23(3)4)12-11-15(19)2/h6-12,14,18H,5,13H2,1-4H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9349 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.99608	SlogP: 3.42149	Reactive groups: 0

Topological Properties
Globularity: 0.0478409	Sterimol/B1: 2.2818	Sterimol/B2: 3.44863	Sterimol/B3: 3.83419
Sterimol/B4: 9.02481	Sterimol/L: 17.0105

Surface and Volume Properties
Accessible surface: 643.331	Positive charged surface: 450.318	Negative charged surface: 193.013	Volume: 362.5
Hydrophobic surface: 577.331	Hydrophilic surface: 66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.