MMsINC Database Search


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

MMsINC code: MMs03032503

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(cnc3NCCC[NH+](CC)CC)C

InChI:

InChI=1/C20H28N4O/c1-5-24(6-2)11-7-10-21-20-18-16-12-15(25-4)8-9-17(16)23-19(18)14(3)13-22-20/h8-9,12-13,23H,5-7,10-11H2,1-4H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.773 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -3.31158	SlogP: 2.75982	Reactive groups: 0

Topological Properties
Globularity: 0.0466089	Sterimol/B1: 1.969	Sterimol/B2: 5.53648	Sterimol/B3: 5.63789
Sterimol/B4: 8.23619	Sterimol/L: 16.2897

Surface and Volume Properties
Accessible surface: 665.937	Positive charged surface: 502.696	Negative charged surface: 152.172	Volume: 362.125
Hydrophobic surface: 556.541	Hydrophilic surface: 109.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03032502
PUBCHEM-ZINC03644720