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MMsINC code: MMs01212617

Type: Tautomer
Formula: C₂₁H₂₉N₃O₃

SMILES:

O1CC(N(C(=O)c2ccccc2)C12CCCCC2)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C21H29N3O3/c1-22-12-14-23(15-13-22)20(26)18-16-27-21(10-6-3-7-11-21)24(18)19(25)17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=252.826 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -3.35691	SlogP: 1.962	Reactive groups: 0

Topological Properties
Globularity: 0.118837	Sterimol/B1: 3.18379	Sterimol/B2: 4.22975	Sterimol/B3: 4.57864
Sterimol/B4: 6.83406	Sterimol/L: 15.4115

Surface and Volume Properties
Accessible surface: 561.607	Positive charged surface: 442.435	Negative charged surface: 119.172	Volume: 359.25
Hydrophobic surface: 533.572	Hydrophilic surface: 28.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01212616
COMGENEX-ZINC06833323