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MMsINC code: MMs00534805

Type: Neutral
Formula: C₂₂H₃₂N₂O₃

SMILES:

Oc1ccc2n(CCCC)c(C)c(c2c1CN1CCCCC1)C(OCC)=O

InChI:

InChI=1/C22H32N2O3/c1-4-6-14-24-16(3)20(22(26)27-5-2)21-17(19(25)11-10-18(21)24)15-23-12-8-7-9-13-23/h10-11,25H,4-9,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3444 kcal/mol

Physical Properties
Molecular Weight: 372.509 g/mol	logS: -3.89897	SlogP: 5.15082	Reactive groups: 0

Topological Properties
Globularity: 0.113589	Sterimol/B1: 3.75161	Sterimol/B2: 4.87682	Sterimol/B3: 5.28958
Sterimol/B4: 7.40061	Sterimol/L: 17.1405

Surface and Volume Properties
Accessible surface: 661.529	Positive charged surface: 482.767	Negative charged surface: 174.96	Volume: 388.375
Hydrophobic surface: 548.36	Hydrophilic surface: 113.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00534806
CHEMBLOCK-ZINC02994065