MMsINC Database Search


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MMsINC code: MMs00263149

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1[nH+]cccc1[O-])cccc2

InChI:

InChI=1/C20H21N3O4/c1-2-3-6-12-23-14-9-5-4-8-13(14)17(25)16(20(23)27)19(26)22-18-15(24)10-7-11-21-18/h4-5,7-11,24-25H,2-3,6,12H2,1H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7697 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.27595	SlogP: 3.0891	Reactive groups: 0

Topological Properties
Globularity: 0.0507712	Sterimol/B1: 2.2888	Sterimol/B2: 3.27691	Sterimol/B3: 4.60924
Sterimol/B4: 10.0358	Sterimol/L: 17.9032

Surface and Volume Properties
Accessible surface: 632.252	Positive charged surface: 388.301	Negative charged surface: 243.951	Volume: 346.75
Hydrophobic surface: 443.822	Hydrophilic surface: 188.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	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.