MMsINC Database Search


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MMsINC code: MMs02087476

Type: Neutral
Formula: C₁₆H₂₁N₃O₅

SMILES:

OC(=O)C(N1CCCCC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C16H21N3O5/c1-11-5-6-12(19(23)24)9-13(11)17-15(20)10-14(16(21)22)18-7-3-2-4-8-18/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,17,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5125 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -3.06747	SlogP: 2.17092	Reactive groups: 0

Topological Properties
Globularity: 0.236781	Sterimol/B1: 2.18923	Sterimol/B2: 3.89886	Sterimol/B3: 5.28302
Sterimol/B4: 7.80893	Sterimol/L: 13.38

Surface and Volume Properties
Accessible surface: 563.521	Positive charged surface: 345.824	Negative charged surface: 217.697	Volume: 305.875
Hydrophobic surface: 395.194	Hydrophilic surface: 168.327

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.