MMsINC Database Search


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MMsINC code: MMs01177144

Type: Neutral
Formula: C₁₉H₁₉N₄O₃+

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)c1ccncc1)Cc1[nH+]ccn1C

InChI:

InChI=1/C19H18N4O3/c1-22-9-8-21-18(22)12-23(19(24)15-4-6-20-7-5-15)11-14-2-3-16-17(10-14)26-13-25-16/h2-10H,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3303 kcal/mol

Physical Properties
Molecular Weight: 351.386 g/mol	logS: -1.96344	SlogP: 2.6975	Reactive groups: 0

Topological Properties
Globularity: 0.150501	Sterimol/B1: 2.04875	Sterimol/B2: 3.25479	Sterimol/B3: 6.16981
Sterimol/B4: 6.17555	Sterimol/L: 15.5891

Surface and Volume Properties
Accessible surface: 575.524	Positive charged surface: 442.681	Negative charged surface: 132.843	Volume: 334.5
Hydrophobic surface: 395.634	Hydrophilic surface: 179.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01177145
COMGENEX-ZINC06668970