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MMsINC code: MMs00835084

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(CC(O)CN1CCN(CC1)CCO)c1ccccc1CC=C

InChI:

InChI=1/C18H28N2O3/c1-2-5-16-6-3-4-7-18(16)23-15-17(22)14-20-10-8-19(9-11-20)12-13-21/h2-4,6-7,17,21-22H,1,5,8-15H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.905 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.13296	SlogP: 0.76467	Reactive groups: 0

Topological Properties
Globularity: 0.0371376	Sterimol/B1: 2.17508	Sterimol/B2: 2.83773	Sterimol/B3: 4.11761
Sterimol/B4: 8.44853	Sterimol/L: 18.5404

Surface and Volume Properties
Accessible surface: 630.43	Positive charged surface: 480.76	Negative charged surface: 149.671	Volume: 332
Hydrophobic surface: 488.465	Hydrophilic surface: 141.965

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

MMs00835085
CHEMDIV-ZINC00166922