MMsINC Database Search


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MMsINC code: MMs01506179

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)COC(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.774 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -4.65609	SlogP: 3.05742	Reactive groups: 0

Topological Properties
Globularity: 0.0401907	Sterimol/B1: 1.969	Sterimol/B2: 3.69993	Sterimol/B3: 4.97318
Sterimol/B4: 8.93486	Sterimol/L: 22.3864

Surface and Volume Properties
Accessible surface: 720.12	Positive charged surface: 489.269	Negative charged surface: 225.809	Volume: 400
Hydrophobic surface: 618.487	Hydrophilic surface: 101.633

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.