MMsINC Database Search


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MMsINC code: MMs00386770

Type: Neutral
Formula: C₂₁H₁₉N₃O₅

SMILES:

O1c2c(cccc2)C(Nc2ccccc2C(=O)N2CCCCC2)=C([N+](=O)[O-])C1=O

InChI:

InChI=1/C21H19N3O5/c25-20(23-12-6-1-7-13-23)14-8-2-4-10-16(14)22-18-15-9-3-5-11-17(15)29-21(26)19(18)24(27)28/h2-5,8-11,22H,1,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.427 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -6.0479	SlogP: 3.2891	Reactive groups: 1

Topological Properties
Globularity: 0.124497	Sterimol/B1: 2.6599	Sterimol/B2: 4.05347	Sterimol/B3: 5.45418
Sterimol/B4: 7.31471	Sterimol/L: 15.5808

Surface and Volume Properties
Accessible surface: 589.572	Positive charged surface: 345.541	Negative charged surface: 244.031	Volume: 351
Hydrophobic surface: 438.993	Hydrophilic surface: 150.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.