MMsINC Database Search


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MMsINC code: MMs02302892

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1CC[NH+](C)C

InChI:

InChI=1/C10H14N2O2/c1-11(2)8-7-9-5-3-4-6-10(9)12(13)14/h3-6H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0284 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.08364	SlogP: 0.28177	Reactive groups: 0

Topological Properties
Globularity: 0.100484	Sterimol/B1: 2.38037	Sterimol/B2: 3.86706	Sterimol/B3: 4.05737
Sterimol/B4: 4.79684	Sterimol/L: 12.5663

Surface and Volume Properties
Accessible surface: 407.163	Positive charged surface: 270.974	Negative charged surface: 136.19	Volume: 197.625
Hydrophobic surface: 290.71	Hydrophilic surface: 116.453

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

MMs02302891
NCID-ZINC01666772