MMsINC Database Search


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MMsINC code: MMs02207369

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O=C(Nc1ccc(NC(=O)C(CC)C)cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C16H23N3O4/c1-5-10(3)15(20)17-12-7-8-13(14(9-12)19(22)23)18-16(21)11(4)6-2/h7-11H,5-6H2,1-4H3,(H,17,20)(H,18,21)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4428 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -4.43153	SlogP: 3.564	Reactive groups: 0

Topological Properties
Globularity: 0.0306193	Sterimol/B1: 2.34716	Sterimol/B2: 3.41062	Sterimol/B3: 3.41585
Sterimol/B4: 7.68494	Sterimol/L: 18.2405

Surface and Volume Properties
Accessible surface: 593.7	Positive charged surface: 359.407	Negative charged surface: 234.293	Volume: 308.625
Hydrophobic surface: 378.697	Hydrophilic surface: 215.003

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

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.