MMsINC Database Search


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MMsINC code: MMs03354542

Type: Neutral
Formula: C₂₃H₁₉N₄O₄+

SMILES:

O(C(=O)C)c1c2c(nc([n+]3c4c([nH]c23)cccc4)C)n(c1)-c1ccc(cc1)C
(OC)=O

InChI:

InChI=1/C23H18N4O4/c1-13-24-21-20(22-25-17-6-4-5-7-18(17)27(13)22)19(31-14(2)28)12-26(21)16-10-8-15(9-11-16)23(29)30-3/h4-12H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.267 kcal/mol

Physical Properties
Molecular Weight: 415.429 g/mol	logS: -7.05919	SlogP: 3.26582	Reactive groups: 0

Topological Properties
Globularity: 0.0215961	Sterimol/B1: 2.13051	Sterimol/B2: 3.03519	Sterimol/B3: 3.18488
Sterimol/B4: 11.2278	Sterimol/L: 19.5069

Surface and Volume Properties
Accessible surface: 682.497	Positive charged surface: 433.743	Negative charged surface: 248.754	Volume: 380.625
Hydrophobic surface: 540.013	Hydrophilic surface: 142.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.