MMsINC Database Search


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MMsINC code: MMs01172878

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(Cc1n(ccc1)Cc1ccccc1)C(CC)C

InChI:

InChI=1/C24H28N2O2/c1-4-19(2)26(24(27)21-12-8-14-23(16-21)28-3)18-22-13-9-15-25(22)17-20-10-6-5-7-11-20/h5-16,19H,4,17-18H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.1 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.35754	SlogP: 5.5187	Reactive groups: 0

Topological Properties
Globularity: 0.146836	Sterimol/B1: 2.34372	Sterimol/B2: 3.54747	Sterimol/B3: 6.39987
Sterimol/B4: 7.48888	Sterimol/L: 17.7351

Surface and Volume Properties
Accessible surface: 648.272	Positive charged surface: 406.501	Negative charged surface: 241.771	Volume: 387.5
Hydrophobic surface: 560.015	Hydrophilic surface: 88.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.