MMsINC Database Search


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MMsINC code: MMs00733366

Type: Ionized
Formula: C₁₆H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCCCCOc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H24N2O4/c19-18(20)15-5-7-16(8-6-15)22-12-4-2-1-3-9-17-10-13-21-14-11-17/h5-8H,1-4,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0718 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -3.19755	SlogP: 1.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0180669	Sterimol/B1: 2.94177	Sterimol/B2: 3.09571	Sterimol/B3: 3.35133
Sterimol/B4: 4.82909	Sterimol/L: 21.4977

Surface and Volume Properties
Accessible surface: 608.025	Positive charged surface: 433.208	Negative charged surface: 174.818	Volume: 308.625
Hydrophobic surface: 481.446	Hydrophilic surface: 126.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00733365
CHEMBRIDGE-ZINC02880279