MMsINC Database Search


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MMsINC code: MMs02033000

Type: Neutral
Formula: C₂₄H₂₇N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C24H27N3O4/c1-4-26(5-2)22(28)16-27-15-18(17-11-7-9-13-20(17)27)23(29)24(30)25-19-12-8-10-14-21(19)31-6-3/h7-15H,4-6,16H2,1-3H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.811 kcal/mol

Physical Properties
Molecular Weight: 421.497 g/mol	logS: -4.96872	SlogP: 3.9962	Reactive groups: 0

Topological Properties
Globularity: 0.0421596	Sterimol/B1: 2.47631	Sterimol/B2: 2.77987	Sterimol/B3: 5.42009
Sterimol/B4: 10.4926	Sterimol/L: 19.6014

Surface and Volume Properties
Accessible surface: 739.806	Positive charged surface: 465.218	Negative charged surface: 268.848	Volume: 414.75
Hydrophobic surface: 575.816	Hydrophilic surface: 163.99

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.