MMsINC Database Search


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MMsINC code: MMs00083756

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

OC(c1ccc(cc1)C)c1n(C)c(nc1)CCC

InChI:

InChI=1/C15H20N2O/c1-4-5-14-16-10-13(17(14)3)15(18)12-8-6-11(2)7-9-12/h6-10,15,18H,4-5H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5564 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.75815	SlogP: 3.21739	Reactive groups: 0

Topological Properties
Globularity: 0.143011	Sterimol/B1: 2.54973	Sterimol/B2: 3.01536	Sterimol/B3: 4.54573
Sterimol/B4: 6.89538	Sterimol/L: 14.35

Surface and Volume Properties
Accessible surface: 497.263	Positive charged surface: 342.742	Negative charged surface: 154.521	Volume: 261.875
Hydrophobic surface: 417.105	Hydrophilic surface: 80.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.