MMsINC Database Search


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MMsINC code: MMs00478781

Type: Neutral
Formula: C₂₀H₁₉N₂O₄+

SMILES:

OC1=C([n+]2cc3c(cccc3)cc2)C(=O)N2C(CCCC2)=C1C(OC)=O

InChI:

InChI=1/C20H18N2O4/c1-26-20(25)16-15-8-4-5-10-22(15)19(24)17(18(16)23)21-11-9-13-6-2-3-7-14(13)12-21/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.747 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -3.75854	SlogP: 2.3071	Reactive groups: 0

Topological Properties
Globularity: 0.0727778	Sterimol/B1: 2.34447	Sterimol/B2: 3.4441	Sterimol/B3: 4.22773
Sterimol/B4: 9.59029	Sterimol/L: 16.2628

Surface and Volume Properties
Accessible surface: 576.575	Positive charged surface: 409.667	Negative charged surface: 157.214	Volume: 322.5
Hydrophobic surface: 484.745	Hydrophilic surface: 91.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.