MMsINC Database Search


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MMsINC code: MMs00555093

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C(N1CCN(C(=O)CC)C1c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O4/c1-2-17(23)20-12-13-21(18(20)14-6-4-3-5-7-14)19(24)15-8-10-16(11-9-15)22(25)26/h3-11,18H,2,12-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.667 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.28843	SlogP: 3.0835	Reactive groups: 0

Topological Properties
Globularity: 0.0824532	Sterimol/B1: 2.36474	Sterimol/B2: 3.24452	Sterimol/B3: 4.48073
Sterimol/B4: 8.68102	Sterimol/L: 16.7978

Surface and Volume Properties
Accessible surface: 589.074	Positive charged surface: 321.176	Negative charged surface: 267.898	Volume: 325.75
Hydrophobic surface: 435.395	Hydrophilic surface: 153.679

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

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.