MMsINC Database Search


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

MMsINC code: MMs03203455

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)N1CCCCC1)C

InChI:

InChI=1/C15H18N4O3/c1-22-15(21)18-14-16-11-6-5-10(9-12(11)17-14)13(20)19-7-3-2-4-8-19/h5-6,9H,2-4,7-8H2,1H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5221 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -3.47952	SlogP: 2.3673	Reactive groups: 0

Topological Properties
Globularity: 0.0510108	Sterimol/B1: 2.29663	Sterimol/B2: 3.18672	Sterimol/B3: 3.69087
Sterimol/B4: 7.40188	Sterimol/L: 17.1701

Surface and Volume Properties
Accessible surface: 545.52	Positive charged surface: 397.424	Negative charged surface: 148.096	Volume: 278.25
Hydrophobic surface: 390.828	Hydrophilic surface: 154.692

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.