MMsINC Database Search


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MMsINC code: MMs03254969

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

OC(CC)(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H14N2O/c1-3-11(2,14)10-12-8-6-4-5-7-9(8)13-10/h4-7,14H,3H2,1-2H3,(H,12,13)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5383 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.26361	SlogP: 2.4919	Reactive groups: 0

Topological Properties
Globularity: 0.0670338	Sterimol/B1: 3.27551	Sterimol/B2: 3.43468	Sterimol/B3: 3.46388
Sterimol/B4: 4.59062	Sterimol/L: 12.6709

Surface and Volume Properties
Accessible surface: 403.413	Positive charged surface: 254.182	Negative charged surface: 149.231	Volume: 195.375
Hydrophobic surface: 293.439	Hydrophilic surface: 109.974

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.