MMsINC Database Search


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MMsINC code: MMs02672657

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

OCCc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C11H14N2O/c1-7-5-9-10(6-8(7)2)13-11(12-9)3-4-14/h5-6,14H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0274 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.41673	SlogP: 1.71451	Reactive groups: 0

Topological Properties
Globularity: 0.0347422	Sterimol/B1: 2.66269	Sterimol/B2: 2.758	Sterimol/B3: 3.34605
Sterimol/B4: 5.31781	Sterimol/L: 13.383

Surface and Volume Properties
Accessible surface: 414.738	Positive charged surface: 288.256	Negative charged surface: 126.481	Volume: 193.5
Hydrophobic surface: 318.535	Hydrophilic surface: 96.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.