MMsINC Database Search


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MMsINC code: MMs03024637

Type: Neutral
Formula: C₁₃H₂₂N₂O

SMILES:

OC(CNc1ccccc1)CNCCCC

InChI:

InChI=1/C13H22N2O/c1-2-3-9-14-10-13(16)11-15-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2941 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -1.78994	SlogP: 1.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0205553	Sterimol/B1: 2.40766	Sterimol/B2: 3.38061	Sterimol/B3: 3.56736
Sterimol/B4: 4.22167	Sterimol/L: 18.5654

Surface and Volume Properties
Accessible surface: 516.962	Positive charged surface: 372.172	Negative charged surface: 144.791	Volume: 246.625
Hydrophobic surface: 422.498	Hydrophilic surface: 94.464

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03024638
PUBCHEM-ZINC03622330