MMsINC Database Search


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

MMsINC code: MMs01666611

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NC(CC)C)c1nc(n(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H20N4O/c1-3-14(2)20-19(24)17-21-18(15-10-6-4-7-11-15)23(22-17)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.201 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.22105	SlogP: 3.4626	Reactive groups: 0

Topological Properties
Globularity: 0.0646411	Sterimol/B1: 2.19043	Sterimol/B2: 5.12308	Sterimol/B3: 5.36442
Sterimol/B4: 6.7219	Sterimol/L: 15.7998

Surface and Volume Properties
Accessible surface: 596.109	Positive charged surface: 356.424	Negative charged surface: 239.685	Volume: 320.875
Hydrophobic surface: 482.995	Hydrophilic surface: 113.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.