MMsINC Database Search


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MMsINC code: MMs01227994

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

OC(C)c1nc2c(n1C1CCCCC1)cccc2

InChI:

InChI=1/C15H20N2O/c1-11(18)15-16-13-9-5-6-10-14(13)17(15)12-7-3-2-4-8-12/h5-6,9-12,18H,2-4,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4984 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.09978	SlogP: 3.7858	Reactive groups: 0

Topological Properties
Globularity: 0.187653	Sterimol/B1: 2.54772	Sterimol/B2: 2.75055	Sterimol/B3: 4.62288
Sterimol/B4: 9.18997	Sterimol/L: 12.2548

Surface and Volume Properties
Accessible surface: 472.064	Positive charged surface: 312.861	Negative charged surface: 159.203	Volume: 252.75
Hydrophobic surface: 381.55	Hydrophilic surface: 90.514

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.