MMsINC Database Search


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MMsINC code: MMs03156156

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O=C1N(C(=O)CCC1)c1cc([N+](=O)[O-])c(NC2CCCC(C)C2C)cc1

InChI:

InChI=1/C19H25N3O4/c1-12-5-3-6-15(13(12)2)20-16-10-9-14(11-17(16)22(25)26)21-18(23)7-4-8-19(21)24/h9-13,15,20H,3-8H2,1-2H3/t12-,13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.482 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -4.75756	SlogP: 3.8749	Reactive groups: 0

Topological Properties
Globularity: 0.064805	Sterimol/B1: 2.67002	Sterimol/B2: 4.09915	Sterimol/B3: 5.20827
Sterimol/B4: 5.8383	Sterimol/L: 17.3811

Surface and Volume Properties
Accessible surface: 595.829	Positive charged surface: 363.635	Negative charged surface: 232.195	Volume: 338
Hydrophobic surface: 419.368	Hydrophilic surface: 176.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.