MMsINC Database Search


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MMsINC code: MMs00834059

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

Oc1cc2c3CCCC4NCCn(c34)c2cc1

InChI:

InChI=1/C14H16N2O/c17-9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12/h4-5,8,12,15,17H,1-3,6-7H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5287 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -1.83651	SlogP: 2.68937	Reactive groups: 0

Topological Properties
Globularity: 0.0624968	Sterimol/B1: 2.73193	Sterimol/B2: 3.21276	Sterimol/B3: 3.86251
Sterimol/B4: 5.69064	Sterimol/L: 11.9657

Surface and Volume Properties
Accessible surface: 429.095	Positive charged surface: 318.758	Negative charged surface: 104.801	Volume: 225.5
Hydrophobic surface: 348.069	Hydrophilic surface: 81.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00834060
CHEMDIV-ZINC00126516