MMsINC Database Search


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MMsINC code: MMs01563710

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCCC[NH+](C)C)c1ncccc1

InChI:

InChI=1/C20H22N4O2/c1-23(2)13-7-11-21-14-17-15-8-3-4-9-16(15)19(25)24(20(17)26)18-10-5-6-12-22-18/h3-6,8-10,12,14,21H,7,11,13H2,1-2H3/p+1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7766 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -2.93608	SlogP: 0.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0350948	Sterimol/B1: 2.56703	Sterimol/B2: 3.10523	Sterimol/B3: 4.23957
Sterimol/B4: 8.37352	Sterimol/L: 19.0752

Surface and Volume Properties
Accessible surface: 645.254	Positive charged surface: 463.341	Negative charged surface: 181.912	Volume: 352.75
Hydrophobic surface: 501.34	Hydrophilic surface: 143.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01563707
ENAMINE-ZINC04906191