MMsINC Database Search


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

MMsINC code: MMs00223576

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2n3c(nc2C)C=CC=C3)ccc1)CC

InChI:

InChI=1/C18H17N3O3/c1-3-24-18(23)13-7-6-8-14(11-13)20-17(22)16-12(2)19-15-9-4-5-10-21(15)16/h4-11H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.123 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.76096	SlogP: 3.11802	Reactive groups: 0

Topological Properties
Globularity: 0.0149077	Sterimol/B1: 2.47944	Sterimol/B2: 3.09672	Sterimol/B3: 4.95826
Sterimol/B4: 5.61596	Sterimol/L: 18.0111

Surface and Volume Properties
Accessible surface: 593.024	Positive charged surface: 347.506	Negative charged surface: 245.518	Volume: 305.375
Hydrophobic surface: 480.659	Hydrophilic surface: 112.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.