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MMsINC code: MMs03540324

Type: Ionized
Formula: C₁₁H₁₃N₂O+

SMILES:

Oc1cc2c3CC[NH2+]Cc3[nH]c2cc1

InChI:

InChI=1/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3976 kcal/mol

Physical Properties
Molecular Weight: 189.238 g/mol	logS: -1.36573	SlogP: 0.75937	Reactive groups: 0

Topological Properties
Globularity: 0.0348135	Sterimol/B1: 2.6606	Sterimol/B2: 2.91152	Sterimol/B3: 3.55201
Sterimol/B4: 4.38168	Sterimol/L: 11.9734

Surface and Volume Properties
Accessible surface: 383.2	Positive charged surface: 284.303	Negative charged surface: 93.2443	Volume: 188.625
Hydrophobic surface: 250.55	Hydrophilic surface: 132.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03540323
PUBCHEM-ZINC06094156