MMsINC Database Search


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MMsINC code: MMs03288631

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C14H20N2O/c1-9(2)12(17)14(3,4)13-15-10-7-5-6-8-11(10)16-13/h5-9,12,17H,1-4H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1763 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.60318	SlogP: 2.8574	Reactive groups: 0

Topological Properties
Globularity: 0.157888	Sterimol/B1: 2.57819	Sterimol/B2: 2.77296	Sterimol/B3: 4.54261
Sterimol/B4: 6.20473	Sterimol/L: 12.764

Surface and Volume Properties
Accessible surface: 443.162	Positive charged surface: 283.862	Negative charged surface: 159.3	Volume: 240.625
Hydrophobic surface: 336.959	Hydrophilic surface: 106.203

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.