MMsINC Database Search


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MMsINC code: MMs03721801

Type: Neutral
Formula: C₂₀H₂₁N₄O₂+

SMILES:

Oc1cc(O)c(cc1-c1[nH]nc(C)c1-c1[n+](c2c([nH]1)cccc2)C)CC

InChI:

InChI=1/C20H20N4O2/c1-4-12-9-13(17(26)10-16(12)25)19-18(11(2)22-23-19)20-21-14-7-5-6-8-15(14)24(20)3/h5-10H,4H2,1-3H3,(H3,21,22,23,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.58 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -5.45626	SlogP: 3.69069	Reactive groups: 0

Topological Properties
Globularity: 0.268845	Sterimol/B1: 2.29636	Sterimol/B2: 4.81563	Sterimol/B3: 6.83113
Sterimol/B4: 7.40302	Sterimol/L: 12.6075

Surface and Volume Properties
Accessible surface: 595.122	Positive charged surface: 399.22	Negative charged surface: 195.902	Volume: 336.375
Hydrophobic surface: 405.756	Hydrophilic surface: 189.366

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.