MMsINC Database Search


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

MMsINC code: MMs02985587

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O1CCN(CC1)C(=O)CC(n1ccnc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H22N4O3/c24-18(21-9-11-26-12-10-21)13-17(22-8-6-20-14-22)19(25)23-7-5-15-3-1-2-4-16(15)23/h1-4,6,8,14,17H,5,7,9-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3178 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -2.1974	SlogP: 1.35787	Reactive groups: 0

Topological Properties
Globularity: 0.0941028	Sterimol/B1: 3.01297	Sterimol/B2: 4.08905	Sterimol/B3: 4.36959
Sterimol/B4: 7.68014	Sterimol/L: 17.0306

Surface and Volume Properties
Accessible surface: 595.117	Positive charged surface: 450.073	Negative charged surface: 145.044	Volume: 338.875
Hydrophobic surface: 520.138	Hydrophilic surface: 74.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.