MMsINC Database Search


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MMsINC code: MMs02101224

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.412 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.47766	SlogP: 2.8813	Reactive groups: 0

Topological Properties
Globularity: 0.0295946	Sterimol/B1: 2.44986	Sterimol/B2: 2.56404	Sterimol/B3: 3.42576
Sterimol/B4: 5.18633	Sterimol/L: 15.384

Surface and Volume Properties
Accessible surface: 482.6	Positive charged surface: 345.769	Negative charged surface: 136.831	Volume: 245.5
Hydrophobic surface: 393.811	Hydrophilic surface: 88.789

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.