MMsINC Database Search


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MMsINC code: MMs03156162

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O=C1N(C(=O)CCC1)c1cc([N+](=O)[O-])c(NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C19H23N3O4/c23-18-7-4-8-19(24)21(18)15-9-10-16(17(13-15)22(25)26)20-12-11-14-5-2-1-3-6-14/h5,9-10,13,20H,1-4,6-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2561 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.53678	SlogP: 3.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0530778	Sterimol/B1: 3.07079	Sterimol/B2: 3.79366	Sterimol/B3: 4.04844
Sterimol/B4: 6.78658	Sterimol/L: 18.6517

Surface and Volume Properties
Accessible surface: 624.633	Positive charged surface: 391.674	Negative charged surface: 232.959	Volume: 334.5
Hydrophobic surface: 463.124	Hydrophilic surface: 161.509

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.