MMsINC Database Search


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

MMsINC code: MMs02125422

Type: Tautomer
Formula: C₁₈H₁₉IN₄

SMILES:

Ic1ccc(N2CCN(CC2)Cc2c3cccnc3[nH]c2)cc1

InChI:

InChI=1/C18H19IN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.387 kcal/mol

Physical Properties
Molecular Weight: 418.282 g/mol	logS: -4.85982	SlogP: 3.7561	Reactive groups: 0

Topological Properties
Globularity: 0.131403	Sterimol/B1: 2.55305	Sterimol/B2: 3.67424	Sterimol/B3: 4.81245
Sterimol/B4: 6.86766	Sterimol/L: 17.5292

Surface and Volume Properties
Accessible surface: 587.647	Positive charged surface: 353.797	Negative charged surface: 228.83	Volume: 327.625
Hydrophobic surface: 507.773	Hydrophilic surface: 79.874

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02125421
LOPAC-ZINC00601978