MMsINC Database Search


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

MMsINC code: MMs03197446

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

o1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccncc1)C1CC1

InChI:

InChI=1/C24H25N3O3/c1-18-7-10-22(30-18)16-26(15-19-5-3-2-4-6-19)23(28)17-27(21-8-9-21)24(29)20-11-13-25-14-12-20/h2-7,10-14,21H,8-9,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.01 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -4.3866	SlogP: 4.34942	Reactive groups: 0

Topological Properties
Globularity: 0.187618	Sterimol/B1: 3.40161	Sterimol/B2: 5.34896	Sterimol/B3: 5.64676
Sterimol/B4: 6.37249	Sterimol/L: 16.183

Surface and Volume Properties
Accessible surface: 641.566	Positive charged surface: 418.874	Negative charged surface: 222.692	Volume: 396.125
Hydrophobic surface: 544.896	Hydrophilic surface: 96.67

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.