MMsINC Database Search


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MMsINC code: MMs00632451

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C15H22N2O/c1-12(2)11-15(18)16-13-5-7-14(8-6-13)17-9-3-4-10-17/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.58 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.30633	SlogP: 3.2714	Reactive groups: 0

Topological Properties
Globularity: 0.0399435	Sterimol/B1: 2.57162	Sterimol/B2: 3.44571	Sterimol/B3: 4.03337
Sterimol/B4: 4.63013	Sterimol/L: 16.5734

Surface and Volume Properties
Accessible surface: 509.933	Positive charged surface: 373.125	Negative charged surface: 136.808	Volume: 263.375
Hydrophobic surface: 418.162	Hydrophilic surface: 91.771

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.