MMsINC Database Search


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MMsINC code: MMs01814334

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)N(CCC#N)C)c1ccc(cc1)C

InChI:

InChI=1/C23H28N2O2/c1-17(2)27-21-12-10-20(11-13-21)22(19-8-6-18(3)7-9-19)16-23(26)25(4)15-5-14-24/h6-13,17,22H,5,15-16H2,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4877 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.44888	SlogP: 4.6763	Reactive groups: 0

Topological Properties
Globularity: 0.080092	Sterimol/B1: 2.23618	Sterimol/B2: 3.61114	Sterimol/B3: 4.39252
Sterimol/B4: 10.5149	Sterimol/L: 19.6099

Surface and Volume Properties
Accessible surface: 677.43	Positive charged surface: 460.97	Negative charged surface: 216.46	Volume: 384.875
Hydrophobic surface: 534.437	Hydrophilic surface: 142.993

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.