MMsINC Database Search


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MMsINC code: MMs03410322

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)NN=C1CCCCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H29N3O2/c1-24(2,3)19-13-9-17(10-14-19)22(28)25-20-15-11-18(12-16-20)23(29)27-26-21-7-5-4-6-8-21/h9-16H,4-8H2,1-3H3,(H,25,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.955 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -6.89006	SlogP: 5.2863	Reactive groups: 0

Topological Properties
Globularity: 0.018652	Sterimol/B1: 2.56905	Sterimol/B2: 2.67295	Sterimol/B3: 4.14635
Sterimol/B4: 7.47424	Sterimol/L: 22.7903

Surface and Volume Properties
Accessible surface: 715.896	Positive charged surface: 455	Negative charged surface: 260.896	Volume: 400.25
Hydrophobic surface: 566.669	Hydrophilic surface: 149.227

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.