MMsINC Database Search


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

MMsINC code: MMs01784445

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CC(C)C)C1=O)C

InChI:

InChI=1/C20H25N3O3/c1-12(2)10-22-11-17(24)23-8-7-14-15-9-13(26-4)5-6-16(15)21-18(14)20(23,3)19(22)25/h5-6,9,12,21H,7-8,10-11H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.709 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.37547	SlogP: 2.58607	Reactive groups: 0

Topological Properties
Globularity: 0.117401	Sterimol/B1: 2.80114	Sterimol/B2: 3.06526	Sterimol/B3: 5.0578
Sterimol/B4: 7.85721	Sterimol/L: 16.5085

Surface and Volume Properties
Accessible surface: 588.52	Positive charged surface: 423.126	Negative charged surface: 159.967	Volume: 344.125
Hydrophobic surface: 462.546	Hydrophilic surface: 125.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.