MMsINC Database Search


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MMsINC code: MMs02864148

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

OC(C)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C11H14N2O/c1-6-4-9-10(5-7(6)2)13-11(12-9)8(3)14/h4-5,8,14H,1-3H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4932 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.68247	SlogP: 2.32854	Reactive groups: 0

Topological Properties
Globularity: 0.0466542	Sterimol/B1: 2.70385	Sterimol/B2: 3.18773	Sterimol/B3: 3.42553
Sterimol/B4: 5.32146	Sterimol/L: 12.7124

Surface and Volume Properties
Accessible surface: 410.328	Positive charged surface: 265.714	Negative charged surface: 144.613	Volume: 195.625
Hydrophobic surface: 299.242	Hydrophilic surface: 111.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.