MMsINC Database Search


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

MMsINC code: MMs00414908

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1cc(ccc1)C)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H24N4O/c1-13-5-4-6-17(11-13)22-18(24)16-7-9-23(10-8-16)19-20-14(2)12-15(3)21-19/h4-6,11-12,16H,7-10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.107 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.22288	SlogP: 3.25696	Reactive groups: 0

Topological Properties
Globularity: 0.0483176	Sterimol/B1: 2.44743	Sterimol/B2: 4.61228	Sterimol/B3: 4.72188
Sterimol/B4: 5.76942	Sterimol/L: 18.8356

Surface and Volume Properties
Accessible surface: 617.474	Positive charged surface: 431.512	Negative charged surface: 185.962	Volume: 333.25
Hydrophobic surface: 555.309	Hydrophilic surface: 62.165

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.