MMsINC Database Search


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MMsINC code: MMs00785863

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)c1ccccc1)cccc2

InChI:

InChI=1/C24H25N3O4/c1-2-27(18-8-4-3-5-9-18)22(28)17-26-16-20(19-10-6-7-11-21(19)26)23(29)24(30)25-12-14-31-15-13-25/h3-11,16H,2,12-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.592 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -4.44941	SlogP: 3.0023	Reactive groups: 0

Topological Properties
Globularity: 0.125739	Sterimol/B1: 2.46766	Sterimol/B2: 3.92711	Sterimol/B3: 7.50805
Sterimol/B4: 8.52364	Sterimol/L: 17.419

Surface and Volume Properties
Accessible surface: 700.041	Positive charged surface: 456.539	Negative charged surface: 238.492	Volume: 402.5
Hydrophobic surface: 594.31	Hydrophilic surface: 105.731

Pharmacophoric Properties
Hydrogen bond donors: 0	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.