MMsINC Database Search


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MMsINC code: MMs03156111

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O=C1N(C(=O)CC1C)c1cc([N+](=O)[O-])c(NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C19H23N3O4/c1-13-11-18(23)21(19(13)24)15-7-8-16(17(12-15)22(25)26)20-10-9-14-5-3-2-4-6-14/h5,7-8,12-13,20H,2-4,6,9-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9808 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.53678	SlogP: 3.7966	Reactive groups: 0

Topological Properties
Globularity: 0.0450589	Sterimol/B1: 2.0085	Sterimol/B2: 3.25818	Sterimol/B3: 4.11727
Sterimol/B4: 8.7171	Sterimol/L: 18.0767

Surface and Volume Properties
Accessible surface: 629.568	Positive charged surface: 384.284	Negative charged surface: 245.285	Volume: 335.875
Hydrophobic surface: 440.035	Hydrophilic surface: 189.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.