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MMsINC code: MMs02888144

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

O1c2cc(C(N3CCCCC3)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C19H25N3O5/c23-19(20-13-6-2-3-7-13)18(21-8-4-1-5-9-21)14-10-16-17(27-12-26-16)11-15(14)22(24)25/h10-11,13,18H,1-9,12H2,(H,20,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.978 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -3.8843	SlogP: 3.0048	Reactive groups: 0

Topological Properties
Globularity: 0.142883	Sterimol/B1: 3.02956	Sterimol/B2: 5.59604	Sterimol/B3: 5.5982
Sterimol/B4: 7.48474	Sterimol/L: 14.3527

Surface and Volume Properties
Accessible surface: 606.76	Positive charged surface: 425.047	Negative charged surface: 181.713	Volume: 345.625
Hydrophobic surface: 475.787	Hydrophilic surface: 130.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02888145
PUBCHEM-ZINC02457518