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CHEMBRIDGE-ZINC04052487

MMsINC code: MMs00760817

Type: Ionized
Formula: C₁₈H₂₀N₃O₅-

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C18H21N3O5/c22-17(15-3-1-2-4-16(15)18(23)24)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(25)26/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2991 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -2.50569	SlogP: 0.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0832321	Sterimol/B1: 3.36528	Sterimol/B2: 4.16137	Sterimol/B3: 5.11644
Sterimol/B4: 5.14533	Sterimol/L: 17.9965

Surface and Volume Properties
Accessible surface: 573.024	Positive charged surface: 326.515	Negative charged surface: 246.509	Volume: 324.5
Hydrophobic surface: 362.489	Hydrophilic surface: 210.535

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

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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Parent related molecule:

MMs00760816
CHEMBRIDGE-ZINC04052487