MMsINC Database Search


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MMsINC code: MMs03287798

Type: Tautomer
Formula: C₂₀H₂₃N₄O+

SMILES:

O=C1c2c3[n+](-c4c1cccc4)c[nH]c3ccc2NCCN(CC)CC

InChI:

InChI=1/C20H22N4O/c1-3-23(4-2)12-11-21-15-9-10-16-19-18(15)20(25)14-7-5-6-8-17(14)24(19)13-22-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.744 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -4.27414	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0379995	Sterimol/B1: 2.60652	Sterimol/B2: 4.36271	Sterimol/B3: 4.79953
Sterimol/B4: 6.66123	Sterimol/L: 17.2003

Surface and Volume Properties
Accessible surface: 599.319	Positive charged surface: 431.211	Negative charged surface: 168.108	Volume: 333.5
Hydrophobic surface: 439.409	Hydrophilic surface: 159.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs03287797
PUBCHEM-ZINC05499395