MMsINC Database Search


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MMsINC code: MMs01468913

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C24H28N2O3/c1-24(2,3)26(16-18-9-5-4-6-10-18)22(27)17-29-23(28)14-13-19-15-25-21-12-8-7-11-20(19)21/h4-12,15,25H,13-14,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.412 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -4.81601	SlogP: 4.73737	Reactive groups: 1

Topological Properties
Globularity: 0.0611496	Sterimol/B1: 3.32386	Sterimol/B2: 3.53454	Sterimol/B3: 4.53428
Sterimol/B4: 8.14267	Sterimol/L: 18.5211

Surface and Volume Properties
Accessible surface: 693.755	Positive charged surface: 415.651	Negative charged surface: 273.273	Volume: 395
Hydrophobic surface: 533.162	Hydrophilic surface: 160.593

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.