MMsINC Database Search


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MMsINC code: MMs00778149

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C(Nc1ccc(cc1)C)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C18H19N3O3/c1-13-4-7-15(8-5-13)19-18(22)14-6-9-16(17(12-14)21(23)24)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.897 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.09881	SlogP: 3.75572	Reactive groups: 0

Topological Properties
Globularity: 0.0310724	Sterimol/B1: 3.21497	Sterimol/B2: 3.46219	Sterimol/B3: 3.77725
Sterimol/B4: 5.96142	Sterimol/L: 18.0768

Surface and Volume Properties
Accessible surface: 580.664	Positive charged surface: 344.625	Negative charged surface: 236.04	Volume: 309.25
Hydrophobic surface: 456.237	Hydrophilic surface: 124.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.