MMsINC Database Search


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MMsINC code: MMs00096135

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)N1C(CCCC1C)C

InChI:

InChI=1/C14H20N2O/c1-11-7-6-8-12(2)16(11)14(17)15-13-9-4-3-5-10-13/h3-5,9-12H,6-8H2,1-2H3,(H,15,17)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2161 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.73077	SlogP: 3.4814	Reactive groups: 0

Topological Properties
Globularity: 0.100854	Sterimol/B1: 2.29291	Sterimol/B2: 3.33897	Sterimol/B3: 3.90921
Sterimol/B4: 6.56956	Sterimol/L: 13.6672

Surface and Volume Properties
Accessible surface: 460.738	Positive charged surface: 309.371	Negative charged surface: 151.367	Volume: 243.75
Hydrophobic surface: 404.349	Hydrophilic surface: 56.389

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.