MMsINC Database Search


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MMsINC code: MMs00115846

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(N1C(CCCC1C)C)c1ccccc1N

InChI:

InChI=1/C14H20N2O/c1-10-6-5-7-11(2)16(10)14(17)12-8-3-4-9-13(12)15/h3-4,8-11H,5-7,15H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1143 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.55447	SlogP: 2.6719	Reactive groups: 0

Topological Properties
Globularity: 0.190236	Sterimol/B1: 2.48009	Sterimol/B2: 2.77049	Sterimol/B3: 4.49085
Sterimol/B4: 6.50266	Sterimol/L: 12.0442

Surface and Volume Properties
Accessible surface: 441.26	Positive charged surface: 300.038	Negative charged surface: 141.223	Volume: 241.625
Hydrophobic surface: 345.058	Hydrophilic surface: 96.202

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

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.