MMsINC Database Search


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MMsINC code: MMs02289519

Type: Tautomer
Formula: C₁₉H₂₁N₆+

SMILES:

[NH+](CCNc1ncnc2[nH]c(nc12)-c1cc2c(cc1)cccc2)(C)C

InChI:

InChI=1/C19H20N6/c1-25(2)10-9-20-18-16-19(22-12-21-18)24-17(23-16)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12H,9-10H2,1-2H3,(H2,20,21,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4299 kcal/mol

Physical Properties
Molecular Weight: 333.419 g/mol	logS: -6.0167	SlogP: 1.7295	Reactive groups: 0

Topological Properties
Globularity: 0.0125987	Sterimol/B1: 2.37368	Sterimol/B2: 3.92254	Sterimol/B3: 5.05787
Sterimol/B4: 7.01283	Sterimol/L: 18.7115

Surface and Volume Properties
Accessible surface: 631.053	Positive charged surface: 464.386	Negative charged surface: 155.595	Volume: 336.25
Hydrophobic surface: 456.786	Hydrophilic surface: 174.267

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02289518
NCID-ZINC01649543