MMsINC Database Search


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

MMsINC code: MMs01401230

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C24H26N4O3/c1-18-16-19(2)28(25-18)22-10-8-20(9-11-22)24(30)31-17-23(29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.282 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -4.48447	SlogP: 2.99474	Reactive groups: 0

Topological Properties
Globularity: 0.0251916	Sterimol/B1: 2.15447	Sterimol/B2: 2.86399	Sterimol/B3: 5.09199
Sterimol/B4: 6.82295	Sterimol/L: 23.6792

Surface and Volume Properties
Accessible surface: 739.198	Positive charged surface: 463.185	Negative charged surface: 276.013	Volume: 408.75
Hydrophobic surface: 638.239	Hydrophilic surface: 100.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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.