MMsINC Database Search


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MMsINC code: MMs02819443

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

OCC(Cc1[nH]c2c(n1)cccc2)CC(C)C

InChI:

InChI=1/C14H20N2O/c1-10(2)7-11(9-17)8-14-15-12-5-3-4-6-13(12)16-14/h3-6,10-11,17H,7-9H2,1-2H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9928 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -3.41809	SlogP: 2.75997	Reactive groups: 0

Topological Properties
Globularity: 0.0745461	Sterimol/B1: 2.48072	Sterimol/B2: 3.61404	Sterimol/B3: 3.90635
Sterimol/B4: 5.4294	Sterimol/L: 15.2725

Surface and Volume Properties
Accessible surface: 480.095	Positive charged surface: 341.17	Negative charged surface: 138.925	Volume: 247.125
Hydrophobic surface: 369.242	Hydrophilic surface: 110.853

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.