MMsINC Database Search


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MMsINC code: MMs03149505

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NC1CCCC1)c1cc(N(C)C)ccc1

InChI:

InChI=1/C14H20N2O/c1-16(2)13-9-5-6-11(10-13)14(17)15-12-7-3-4-8-12/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1477 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.41434	SlogP: 2.425	Reactive groups: 0

Topological Properties
Globularity: 0.0456766	Sterimol/B1: 3.24092	Sterimol/B2: 3.75832	Sterimol/B3: 4.18792
Sterimol/B4: 4.52392	Sterimol/L: 15.3687

Surface and Volume Properties
Accessible surface: 488.704	Positive charged surface: 365.639	Negative charged surface: 123.065	Volume: 249.75
Hydrophobic surface: 456.123	Hydrophilic surface: 32.581

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.