MMsINC Database Search


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

MMsINC code: MMs01554708

Type: Tautomer
Formula: C₁₉H₂₃N₄O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)c1ccc(cc1)C(CC)C)C

InChI:

InChI=1/C19H22N4O3/c1-5-12(2)13-6-8-14(9-7-13)15(24)10-23-11-20-17-16(23)18(25)22(4)19(26)21(17)3/h6-9,11-12H,5,10H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1445 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.78277	SlogP: 2.6068	Reactive groups: 0

Topological Properties
Globularity: 0.0434859	Sterimol/B1: 3.48175	Sterimol/B2: 3.53793	Sterimol/B3: 3.89325
Sterimol/B4: 6.81849	Sterimol/L: 18.3

Surface and Volume Properties
Accessible surface: 627.231	Positive charged surface: 470.392	Negative charged surface: 156.839	Volume: 346.125
Hydrophobic surface: 439.806	Hydrophilic surface: 187.425

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

Parent related molecule:

MMs01554707
ENAMINE-ZINC04829742