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MMsINC code: MMs01826188

Type: Neutral
Formula: C₁₃H₂₂N₂O

SMILES:

OC(CNCCCN(C)C)c1ccccc1

InChI:

InChI=1/C13H22N2O/c1-15(2)10-6-9-14-11-13(16)12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5971 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -1.0225	SlogP: 1.3568	Reactive groups: 0

Topological Properties
Globularity: 0.0470549	Sterimol/B1: 2.5139	Sterimol/B2: 3.35841	Sterimol/B3: 3.6998
Sterimol/B4: 4.86293	Sterimol/L: 17.047

Surface and Volume Properties
Accessible surface: 498.917	Positive charged surface: 389.162	Negative charged surface: 109.754	Volume: 246.875
Hydrophobic surface: 438.404	Hydrophilic surface: 60.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01826189
IBS-ZINC02295537