MMsINC Database Search


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MMsINC code: MMs03958801

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

O(CCc1ccccc1)c1ccc(NC(=O)CCC(=O)N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C24H29N3O4/c25-24(30)19-12-15-27(16-13-19)23(29)11-10-22(28)26-20-6-8-21(9-7-20)31-17-14-18-4-2-1-3-5-18/h1-9,19H,10-17H2,(H2,25,30)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7131 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -3.88456	SlogP: 2.75067	Reactive groups: 0

Topological Properties
Globularity: 0.026948	Sterimol/B1: 2.35126	Sterimol/B2: 4.4366	Sterimol/B3: 4.80861
Sterimol/B4: 5.70748	Sterimol/L: 24.2684

Surface and Volume Properties
Accessible surface: 768.485	Positive charged surface: 517.316	Negative charged surface: 251.169	Volume: 413.75
Hydrophobic surface: 587.875	Hydrophilic surface: 180.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.