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MMsINC code: MMs01495523

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

o1cccc1C(N1CCCCC1)CNC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H21N3O4/c22-18(14-7-2-3-8-15(14)21(23)24)19-13-16(17-9-6-12-25-17)20-10-4-1-5-11-20/h2-3,6-9,12,16H,1,4-5,10-11,13H2,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7077 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.49275	SlogP: 3.2403	Reactive groups: 0

Topological Properties
Globularity: 0.0850437	Sterimol/B1: 3.56174	Sterimol/B2: 3.73943	Sterimol/B3: 3.8753
Sterimol/B4: 6.94534	Sterimol/L: 14.782

Surface and Volume Properties
Accessible surface: 576.889	Positive charged surface: 333.201	Negative charged surface: 243.688	Volume: 319.75
Hydrophobic surface: 477.27	Hydrophilic surface: 99.619

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

MMs01495524
ENAMINE-ZINC03534437