MMsINC Database Search


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MMsINC code: MMs02202108

Type: Ionized
Formula: C₁₈H₂₇N₂O₄+

SMILES:

O(C(=O)C1(CCCC1)c1ccc([N+](=O)[O-])cc1)CC[NH+](CC)CC

InChI:

InChI=1/C18H26N2O4/c1-3-19(4-2)13-14-24-17(21)18(11-5-6-12-18)15-7-9-16(10-8-15)20(22)23/h7-10H,3-6,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4993 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.47817	SlogP: 1.8745	Reactive groups: 0

Topological Properties
Globularity: 0.230807	Sterimol/B1: 2.91228	Sterimol/B2: 4.97329	Sterimol/B3: 5.32167
Sterimol/B4: 6.5326	Sterimol/L: 13.9003

Surface and Volume Properties
Accessible surface: 584.833	Positive charged surface: 379.734	Negative charged surface: 205.099	Volume: 339.375
Hydrophobic surface: 424.947	Hydrophilic surface: 159.886

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02202107
NANOSIN-ZINC02030911