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MMsINC code: MMs00383063

Type: Neutral
Formula: C₁₉H₃₂N₂O₃

SMILES:

O(CC(O)CN1CCN(CC1)CCO)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H32N2O3/c1-15(2)18-5-4-16(3)12-19(18)24-14-17(23)13-21-8-6-20(7-9-21)10-11-22/h4-5,12,15,17,22-23H,6-11,13-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.257 kcal/mol

Physical Properties
Molecular Weight: 336.476 g/mol	logS: -2.63963	SlogP: 1.46802	Reactive groups: 0

Topological Properties
Globularity: 0.0588557	Sterimol/B1: 1.99562	Sterimol/B2: 3.4075	Sterimol/B3: 4.77109
Sterimol/B4: 8.93537	Sterimol/L: 17.9803

Surface and Volume Properties
Accessible surface: 659.649	Positive charged surface: 516.77	Negative charged surface: 142.879	Volume: 356.125
Hydrophobic surface: 527.176	Hydrophilic surface: 132.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00383064
ASINEX-ZINC04853622