MMsINC Database Search


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MMsINC code: MMs03029900

Type: Neutral
Formula: C₁₃H₂₂N₂O

SMILES:

OC(CNc1ccc(cc1)C)CNCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9501 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -1.74864	SlogP: 1.76742	Reactive groups: 0

Topological Properties
Globularity: 0.0203965	Sterimol/B1: 2.44372	Sterimol/B2: 3.13578	Sterimol/B3: 3.33909
Sterimol/B4: 4.62851	Sterimol/L: 18.3999

Surface and Volume Properties
Accessible surface: 511.204	Positive charged surface: 370.058	Negative charged surface: 141.147	Volume: 245.875
Hydrophobic surface: 418.061	Hydrophilic surface: 93.143

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

MMs03029901
PUBCHEM-ZINC03636237