MMsINC Database Search


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MMsINC code: MMs03416215

Type: Neutral
Formula: C₁₅H₂₅NO₂

SMILES:

Oc1ccc(cc1)CC(N(CCCCO)CC)C

InChI:

InChI=1/C15H25NO2/c1-3-16(10-4-5-11-17)13(2)12-14-6-8-15(18)9-7-14/h6-9,13,17-18H,3-5,10-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4319 kcal/mol

Physical Properties
Molecular Weight: 251.37 g/mol	logS: -1.81127	SlogP: 2.41757	Reactive groups: 0

Topological Properties
Globularity: 0.209987	Sterimol/B1: 2.33452	Sterimol/B2: 2.78665	Sterimol/B3: 5.52223
Sterimol/B4: 8.14571	Sterimol/L: 13.0718

Surface and Volume Properties
Accessible surface: 512.967	Positive charged surface: 366.359	Negative charged surface: 146.608	Volume: 271.75
Hydrophobic surface: 370.995	Hydrophilic surface: 141.972

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

MMs03416216
PUBCHEM-ZINC05850027