MMsINC Database Search


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MMsINC code: MMs03713120

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

Oc1ccccc1/C(=N\N1C(CCCC1C)C)/C

InChI:

InChI=1/C15H22N2O/c1-11-7-6-8-12(2)17(11)16-13(3)14-9-4-5-10-15(14)18/h4-5,9-12,18H,6-8H2,1-3H3/b16-13-/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2814 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -2.61141	SlogP: 3.3791	Reactive groups: 0

Topological Properties
Globularity: 0.438128	Sterimol/B1: 2.31363	Sterimol/B2: 4.06594	Sterimol/B3: 5.76194
Sterimol/B4: 7.00042	Sterimol/L: 11.2002

Surface and Volume Properties
Accessible surface: 461.204	Positive charged surface: 318.937	Negative charged surface: 142.267	Volume: 262.625
Hydrophobic surface: 400.759	Hydrophilic surface: 60.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.