MMsINC Database Search


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

MMsINC code: MMs03387071

Type: Neutral
Formula: C₁₈H₁₉N₄O₂+

SMILES:

O(C(=O)C1C([n+]2c3c([nH]c2NC1=C)cccc3)c1cc[nH]c1)CC

InChI:

InChI=1/C18H18N4O2/c1-3-24-17(23)15-11(2)20-18-21-13-6-4-5-7-14(13)22(18)16(15)12-8-9-19-10-12/h4-10,15-16,19H,2-3H2,1H3,(H,20,21)/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0997 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -3.486	SlogP: 2.5869	Reactive groups: 1

Topological Properties
Globularity: 0.241301	Sterimol/B1: 2.4281	Sterimol/B2: 4.11727	Sterimol/B3: 5.87597
Sterimol/B4: 7.33426	Sterimol/L: 13.7882

Surface and Volume Properties
Accessible surface: 539.954	Positive charged surface: 364.612	Negative charged surface: 175.343	Volume: 307.75
Hydrophobic surface: 336.863	Hydrophilic surface: 203.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 2

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.