MMsINC Database Search


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

MMsINC code: MMs01748533

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(N\N=C\C(=C/c1ccc(cc1)C(C)C)\C)Cn1nccc1C

InChI:

InChI=1/C19H24N4O/c1-14(2)18-7-5-17(6-8-18)11-15(3)12-20-22-19(24)13-23-16(4)9-10-21-23/h5-12,14H,13H2,1-4H3,(H,22,24)/b15-11+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3912 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.23516	SlogP: 3.78682	Reactive groups: 0

Topological Properties
Globularity: 0.0378361	Sterimol/B1: 2.05826	Sterimol/B2: 3.87751	Sterimol/B3: 4.11027
Sterimol/B4: 5.47307	Sterimol/L: 20.5801

Surface and Volume Properties
Accessible surface: 651.622	Positive charged surface: 434.303	Negative charged surface: 217.319	Volume: 339
Hydrophobic surface: 512.732	Hydrophilic surface: 138.89

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.