MMsINC Database Search


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

MMsINC code: MMs01138800

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(CCC(=O)Nc1ccc(cc1)C)CCC)c1ncc(nc1)C

InChI:

InChI=1/C19H24N4O2/c1-4-10-23(19(25)17-13-20-15(3)12-21-17)11-9-18(24)22-16-7-5-14(2)6-8-16/h5-8,12-13H,4,9-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.324 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.2563	SlogP: 2.97444	Reactive groups: 0

Topological Properties
Globularity: 0.0594032	Sterimol/B1: 2.27009	Sterimol/B2: 2.92399	Sterimol/B3: 4.04639
Sterimol/B4: 10.9669	Sterimol/L: 16.7581

Surface and Volume Properties
Accessible surface: 637.839	Positive charged surface: 443.149	Negative charged surface: 194.691	Volume: 342.5
Hydrophobic surface: 529.6	Hydrophilic surface: 108.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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.