MMsINC Database Search


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MMsINC code: MMs03265000

Type: Neutral
Formula: C₁₀H₁₆N₂O

SMILES:

OC(CN(C)c1ccccc1)CN

InChI:

InChI=1/C10H16N2O/c1-12(8-10(13)7-11)9-5-3-2-4-6-9/h2-6,10,13H,7-8,11H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6917 kcal/mol

Physical Properties
Molecular Weight: 180.251 g/mol	logS: -0.80111	SlogP: 0.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0839245	Sterimol/B1: 2.01676	Sterimol/B2: 2.90127	Sterimol/B3: 3.02688
Sterimol/B4: 6.95696	Sterimol/L: 12.1763

Surface and Volume Properties
Accessible surface: 401.983	Positive charged surface: 290.372	Negative charged surface: 111.612	Volume: 191.75
Hydrophobic surface: 294.059	Hydrophilic surface: 107.924

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

MMs03265001
PUBCHEM-ZINC05423054