MMsINC Database Search


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MMsINC code: MMs02349853

Type: Ionized
Formula: C₁₁H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C1[NH+](CCC1)C

InChI:

InChI=1/C11H14N2O2/c1-12-7-3-6-11(12)9-4-2-5-10(8-9)13(14)15/h2,4-5,8,11H,3,6-7H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.745 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -2.57455	SlogP: 1.0399	Reactive groups: 0

Topological Properties
Globularity: 0.164567	Sterimol/B1: 2.25052	Sterimol/B2: 2.40816	Sterimol/B3: 4.92152
Sterimol/B4: 5.97624	Sterimol/L: 12.3219

Surface and Volume Properties
Accessible surface: 414.083	Positive charged surface: 265.794	Negative charged surface: 148.289	Volume: 206.5
Hydrophobic surface: 296.283	Hydrophilic surface: 117.8

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

search links for this molecule:

Parent related molecule:

MMs02349852
NCID-ZINC01726144