MMsINC Database Search


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MMsINC code: MMs01272615

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C(C(=O)N(C)C1CCCCC1)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C23H26N2O2/c1-17(23(26)25(2)21-6-4-3-5-7-21)27-22-14-12-20(13-15-22)19-10-8-18(16-24)9-11-19/h8-15,17,21H,3-7H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.255 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.0775	SlogP: 4.78368	Reactive groups: 0

Topological Properties
Globularity: 0.0436622	Sterimol/B1: 2.21089	Sterimol/B2: 3.6532	Sterimol/B3: 4.96351
Sterimol/B4: 6.42576	Sterimol/L: 22.4387

Surface and Volume Properties
Accessible surface: 655.47	Positive charged surface: 396.695	Negative charged surface: 247.311	Volume: 371.125
Hydrophobic surface: 524.375	Hydrophilic surface: 131.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.