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MMsINC code: MMs01527593

Type: Tautomer
Formula: C₂₃H₃₀N₂O₂

SMILES:

O=C(N(Cc1ccccc1)C(C)C)\C=C(/O)\N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C23H30N2O2/c1-18(2)24(16-20-11-7-5-8-12-20)22(26)15-23(27)25(19(3)4)17-21-13-9-6-10-14-21/h5-15,18-19,26H,16-17H2,1-4H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.71 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.63551	SlogP: 5.2664	Reactive groups: 0

Topological Properties
Globularity: 0.125845	Sterimol/B1: 2.53204	Sterimol/B2: 2.80643	Sterimol/B3: 6.10254
Sterimol/B4: 7.52914	Sterimol/L: 16.9221

Surface and Volume Properties
Accessible surface: 634.634	Positive charged surface: 401.496	Negative charged surface: 233.137	Volume: 387.25
Hydrophobic surface: 517.799	Hydrophilic surface: 116.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01527591
ENAMINE-ZINC03885945