MMsINC Database Search


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MMsINC code: MMs02125581

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

Oc1cc2c([nH]cc2CC(N)C)cc1

InChI:

InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7326 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.36643	SlogP: 1.76317	Reactive groups: 0

Topological Properties
Globularity: 0.0774207	Sterimol/B1: 3.04264	Sterimol/B2: 3.20197	Sterimol/B3: 3.2132
Sterimol/B4: 5.82885	Sterimol/L: 11.8357

Surface and Volume Properties
Accessible surface: 401.726	Positive charged surface: 268.849	Negative charged surface: 128.606	Volume: 194.625
Hydrophobic surface: 234.349	Hydrophilic surface: 167.377

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02125582
LOPAC-ZINC02012156