MMsINC Database Search


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

MMsINC code: MMs02001403

Type: Ionized
Formula: C₁₈H₂₄N₇O+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)CCNc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C18H23N7O/c1-26-15-4-2-14(3-5-15)25-10-8-24(9-11-25)7-6-19-17-16-18(21-12-20-16)23-13-22-17/h2-5,12-13H,6-11H2,1H3,(H2,19,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.314 kcal/mol

Physical Properties
Molecular Weight: 354.438 g/mol	logS: -3.37413	SlogP: 0.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0271325	Sterimol/B1: 2.99349	Sterimol/B2: 3.672	Sterimol/B3: 4.39973
Sterimol/B4: 4.4041	Sterimol/L: 22.1892

Surface and Volume Properties
Accessible surface: 644.436	Positive charged surface: 536.715	Negative charged surface: 107.721	Volume: 350
Hydrophobic surface: 467.707	Hydrophilic surface: 176.729

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs02001402
IFLAB-ZINC02719656