MMsINC Database Search


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MMsINC code: MMs00724377

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCCC)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C15H20N2O/c1-2-10-16-15(18)17-11-8-14(9-12-17)13-6-4-3-5-7-13/h3-8H,2,9-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8652 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.34139	SlogP: 2.8953	Reactive groups: 0

Topological Properties
Globularity: 0.0798189	Sterimol/B1: 2.40014	Sterimol/B2: 3.38663	Sterimol/B3: 3.98374
Sterimol/B4: 5.48316	Sterimol/L: 16.6522

Surface and Volume Properties
Accessible surface: 518.588	Positive charged surface: 364.352	Negative charged surface: 154.236	Volume: 259.5
Hydrophobic surface: 436.552	Hydrophilic surface: 82.036

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.