MMsINC Database Search


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MMsINC code: MMs01066137

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C24H25N3O4/c1-16-21(15-30-20-5-3-2-4-6-20)26-23(31-16)18-7-9-19(10-8-18)24(29)27-13-11-17(12-14-27)22(25)28/h2-10,17H,11-15H2,1H3,(H2,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.585 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -5.79722	SlogP: 3.83292	Reactive groups: 0

Topological Properties
Globularity: 0.0522496	Sterimol/B1: 2.52369	Sterimol/B2: 2.86351	Sterimol/B3: 5.79345
Sterimol/B4: 7.13714	Sterimol/L: 22.2622

Surface and Volume Properties
Accessible surface: 728.205	Positive charged surface: 458.574	Negative charged surface: 269.631	Volume: 400.125
Hydrophobic surface: 559.782	Hydrophilic surface: 168.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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.