MMsINC Database Search


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MMsINC code: MMs00484333

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1CCCC1)C(N)Cc1ccccc1

InChI:

InChI=1/C13H18N2O/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,12H,4-5,8-10,14H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.996 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.73023	SlogP: 1.17877	Reactive groups: 0

Topological Properties
Globularity: 0.0601983	Sterimol/B1: 2.87316	Sterimol/B2: 3.21866	Sterimol/B3: 3.33213
Sterimol/B4: 5.37352	Sterimol/L: 13.7981

Surface and Volume Properties
Accessible surface: 451.054	Positive charged surface: 306.586	Negative charged surface: 144.468	Volume: 230.625
Hydrophobic surface: 373.073	Hydrophilic surface: 77.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00484334
BACHEM-ZINC02567636