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ENAMINE-ZINC04864721

MMsINC code: MMs01559261

Type: Tautomer
Formula: C₂₃H₂₅NO₂

SMILES:

O=C1CC(C\C(=N\Cc2ccccc2)\C1C(=O)CCC)c1ccccc1

InChI:

InChI=1/C23H25NO2/c1-2-9-21(25)23-20(24-16-17-10-5-3-6-11-17)14-19(15-22(23)26)18-12-7-4-8-13-18/h3-8,10-13,19,23H,2,9,14-16H2,1H3/b24-20-/t19-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.092 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -4.5447	SlogP: 5.0261	Reactive groups: 1

Topological Properties
Globularity: 0.097407	Sterimol/B1: 2.42487	Sterimol/B2: 3.47883	Sterimol/B3: 4.21044
Sterimol/B4: 10.0005	Sterimol/L: 16.3811

Surface and Volume Properties
Accessible surface: 639.04	Positive charged surface: 379.816	Negative charged surface: 259.225	Volume: 357.875
Hydrophobic surface: 556.393	Hydrophilic surface: 82.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01559257
ENAMINE-ZINC04864721