MMsINC Database Search


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MMsINC code: MMs02101218

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)C(C)(C)C

InChI:

InChI=1/C15H22N2O/c1-15(2,3)14(18)16-12-6-8-13(9-7-12)17-10-4-5-11-17/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.441 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -2.67943	SlogP: 3.2714	Reactive groups: 0

Topological Properties
Globularity: 0.0479683	Sterimol/B1: 2.46155	Sterimol/B2: 2.55329	Sterimol/B3: 4.2165
Sterimol/B4: 5.14918	Sterimol/L: 15.4187

Surface and Volume Properties
Accessible surface: 498.421	Positive charged surface: 351.47	Negative charged surface: 146.952	Volume: 262.125
Hydrophobic surface: 403.398	Hydrophilic surface: 95.023

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

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.