MMsINC Database Search


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

MMsINC code: MMs00816972

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C)c1ccc(N(C(=O)Nc2cc3nc(n(c3cc2)C)C)C)cc1

InChI:

InChI=1/C18H20N4O2/c1-12-19-16-11-13(5-10-17(16)21(12)2)20-18(23)22(3)14-6-8-15(24-4)9-7-14/h5-11H,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0207 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.50244	SlogP: 3.91782	Reactive groups: 0

Topological Properties
Globularity: 0.0366706	Sterimol/B1: 2.57069	Sterimol/B2: 4.21158	Sterimol/B3: 4.38745
Sterimol/B4: 4.83945	Sterimol/L: 19.3838

Surface and Volume Properties
Accessible surface: 597.817	Positive charged surface: 425.672	Negative charged surface: 172.145	Volume: 318.375
Hydrophobic surface: 532.154	Hydrophilic surface: 65.663

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.