MMsINC Database Search


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

MMsINC code: MMs01459159

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NCC(C)C)C(=O)NC1(CCC)c1ccccc1

InChI:

InChI=1/C18H25N3O3/c1-4-10-18(14-8-6-5-7-9-14)16(23)21(17(24)20-18)12-15(22)19-11-13(2)3/h5-9,13H,4,10-12H2,1-3H3,(H,19,22)(H,20,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0324 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.74991	SlogP: 2.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0775862	Sterimol/B1: 2.01783	Sterimol/B2: 3.75109	Sterimol/B3: 4.77827
Sterimol/B4: 8.53122	Sterimol/L: 17.5951

Surface and Volume Properties
Accessible surface: 609.321	Positive charged surface: 396.925	Negative charged surface: 212.396	Volume: 330
Hydrophobic surface: 431.451	Hydrophilic surface: 177.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.