MMsINC Database Search


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

MMsINC code: MMs00400156

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O(C)c1ccccc1C1N(CCN2CCNCC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C19H25N3O4/c1-13(23)16-17(14-5-3-4-6-15(14)26-2)22(19(25)18(16)24)12-11-21-9-7-20-8-10-21/h3-6,16-17,20H,7-12H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.329 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -1.86445	SlogP: 0.3535	Reactive groups: 0

Topological Properties
Globularity: 0.190826	Sterimol/B1: 2.49769	Sterimol/B2: 4.11103	Sterimol/B3: 5.22656
Sterimol/B4: 8.81887	Sterimol/L: 14.6791

Surface and Volume Properties
Accessible surface: 617.252	Positive charged surface: 447.128	Negative charged surface: 170.124	Volume: 349.5
Hydrophobic surface: 483.017	Hydrophilic surface: 134.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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