MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00334609

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

O(C(=O)c1cc(NC(=O)C(C)(C)C)c(N2CCN(CC2)C(=O)c2ccccc2)cc1)C

InChI:

InChI=1/C24H29N3O4/c1-24(2,3)23(30)25-19-16-18(22(29)31-4)10-11-20(19)26-12-14-27(15-13-26)21(28)17-8-6-5-7-9-17/h5-11,16H,12-15H2,1-4H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.694 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -4.4921	SlogP: 3.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0985753	Sterimol/B1: 2.76862	Sterimol/B2: 4.31509	Sterimol/B3: 4.53711
Sterimol/B4: 11.5775	Sterimol/L: 17.1236

Surface and Volume Properties
Accessible surface: 725.995	Positive charged surface: 490.812	Negative charged surface: 235.183	Volume: 415.375
Hydrophobic surface: 571.726	Hydrophilic surface: 154.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.