MMsINC Database Search


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

MMsINC code: MMs00375322

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O(C)c1ccc(cc1)Cn1c2nc(C)c(N)cc2nc1CCCC

InChI:

InChI=1/C19H24N4O/c1-4-5-6-18-22-17-11-16(20)13(2)21-19(17)23(18)12-14-7-9-15(24-3)10-8-14/h7-11H,4-6,12,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6888 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.75456	SlogP: 3.98779	Reactive groups: 0

Topological Properties
Globularity: 0.100364	Sterimol/B1: 3.04611	Sterimol/B2: 4.3139	Sterimol/B3: 6.71234
Sterimol/B4: 7.21884	Sterimol/L: 14.4013

Surface and Volume Properties
Accessible surface: 609.95	Positive charged surface: 444.849	Negative charged surface: 165.101	Volume: 332
Hydrophobic surface: 487.438	Hydrophilic surface: 122.512

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.