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MMsINC code: MMs03011585

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

Oc1ccccc1N1CCN(CC1)CC(O)c1ccccc1

InChI:

InChI=1/C18H22N2O2/c21-17-9-5-4-8-16(17)20-12-10-19(11-13-20)14-18(22)15-6-2-1-3-7-15/h1-9,18,21-22H,10-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.76 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.56243	SlogP: 2.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0539901	Sterimol/B1: 3.1712	Sterimol/B2: 3.50145	Sterimol/B3: 3.8422
Sterimol/B4: 4.00275	Sterimol/L: 18.253

Surface and Volume Properties
Accessible surface: 565.266	Positive charged surface: 371.567	Negative charged surface: 193.699	Volume: 303.625
Hydrophobic surface: 471.296	Hydrophilic surface: 93.97

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

MMs03011586
PUBCHEM-ZINC03312235