MMsINC Database Search


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

MMsINC code: MMs03392450

Type: Neutral
Formula: C₁₈H₁₉N₆O₃+

SMILES:

OC1CN(c2[n+](c3c([nH]2)N(C)C(=O)N(CCC#N)C3=O)C1)c1ccccc1

InChI:

InChI=1/C18H18N6O3/c1-21-15-14(16(26)22(18(21)27)9-5-8-19)24-11-13(25)10-23(17(24)20-15)12-6-3-2-4-7-12/h2-4,6-7,13,25H,5,9-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8328 kcal/mol

Physical Properties
Molecular Weight: 367.389 g/mol	logS: -3.22254	SlogP: 1.00688	Reactive groups: 0

Topological Properties
Globularity: 0.0616806	Sterimol/B1: 2.03606	Sterimol/B2: 3.58797	Sterimol/B3: 3.65695
Sterimol/B4: 9.46712	Sterimol/L: 17.8865

Surface and Volume Properties
Accessible surface: 599.985	Positive charged surface: 418.143	Negative charged surface: 181.842	Volume: 335
Hydrophobic surface: 384.396	Hydrophilic surface: 215.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 4
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.