MMsINC Database Search


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MMsINC code: MMs03810743

Type: Neutral
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O=C(Nn1c2c([n+](c1)C)cccc2)c1ccc(cc1)/C(/O)=N/CCCC

InChI:

InChI=1/C20H22N4O2/c1-3-4-13-21-19(25)15-9-11-16(12-10-15)20(26)22-24-14-23(2)17-7-5-6-8-18(17)24/h5-12,14H,3-4,13H2,1-2H3,(H-,21,22,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.526 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.72897	SlogP: 3.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0150054	Sterimol/B1: 2.43381	Sterimol/B2: 4.13589	Sterimol/B3: 4.58606
Sterimol/B4: 6.41267	Sterimol/L: 20.9136

Surface and Volume Properties
Accessible surface: 656.675	Positive charged surface: 455.374	Negative charged surface: 201.301	Volume: 352.625
Hydrophobic surface: 494.967	Hydrophilic surface: 161.708

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.