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MMsINC code: MMs02582451

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CC(C)C)c1cc2c(NC(C)=C(CN(Cc3ccccc3)C)C2=O)cc1

InChI:

InChI=1/C23H28N2O2/c1-16(2)15-27-19-10-11-22-20(12-19)23(26)21(17(3)24-22)14-25(4)13-18-8-6-5-7-9-18/h5-12,16H,13-15H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.385 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.67033	SlogP: 5.002	Reactive groups: 1

Topological Properties
Globularity: 0.0585291	Sterimol/B1: 2.22287	Sterimol/B2: 3.99157	Sterimol/B3: 4.11203
Sterimol/B4: 8.58003	Sterimol/L: 19.4975

Surface and Volume Properties
Accessible surface: 667.991	Positive charged surface: 445.926	Negative charged surface: 222.065	Volume: 378.875
Hydrophobic surface: 576.025	Hydrophilic surface: 91.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs02582452
OTAVA-ZINC03970584