MMsINC Database Search


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MMsINC code: MMs02191261

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(Nc1ncccc1)C1CCC(CC1)CCC

InChI:

InChI=1/C15H22N2O/c1-2-5-12-7-9-13(10-8-12)15(18)17-14-6-3-4-11-16-14/h3-4,6,11-13H,2,5,7-10H2,1H3,(H,16,17,18)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3334 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -4.04027	SlogP: 3.6266	Reactive groups: 0

Topological Properties
Globularity: 0.151737	Sterimol/B1: 2.208	Sterimol/B2: 3.40105	Sterimol/B3: 4.14402
Sterimol/B4: 7.33587	Sterimol/L: 13.7051

Surface and Volume Properties
Accessible surface: 500.653	Positive charged surface: 368.833	Negative charged surface: 131.82	Volume: 260.5
Hydrophobic surface: 439.762	Hydrophilic surface: 60.891

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