MMsINC Database Search


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MMsINC code: MMs03073666

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1CCN(CC1)C(C)c1ccncc1C

InChI:

InChI=1/C14H20N2O2/c1-10-9-15-6-3-13(10)11(2)16-7-4-12(5-8-16)14(17)18/h3,6,9,11-12H,4-5,7-8H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6242 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -0.79057	SlogP: 2.34312	Reactive groups: 0

Topological Properties
Globularity: 0.122042	Sterimol/B1: 2.52388	Sterimol/B2: 3.2226	Sterimol/B3: 4.82032
Sterimol/B4: 5.75555	Sterimol/L: 14.2616

Surface and Volume Properties
Accessible surface: 462.998	Positive charged surface: 348.231	Negative charged surface: 114.767	Volume: 251.125
Hydrophobic surface: 340.007	Hydrophilic surface: 122.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.