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MMsINC code: MMs00818426

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)CC=2CCC(CC=2)C(C)=C)cc1

InChI:

InChI=1/C20H27N3O2/c1-16(2)18-5-3-17(4-6-18)15-21-11-13-22(14-12-21)19-7-9-20(10-8-19)23(24)25/h3,7-10,18H,1,4-6,11-15H2,2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.577 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.92947	SlogP: 4.0194	Reactive groups: 0

Topological Properties
Globularity: 0.065088	Sterimol/B1: 2.16311	Sterimol/B2: 3.26884	Sterimol/B3: 4.13369
Sterimol/B4: 7.42919	Sterimol/L: 19.1959

Surface and Volume Properties
Accessible surface: 617.32	Positive charged surface: 398.603	Negative charged surface: 218.717	Volume: 346.375
Hydrophobic surface: 471.308	Hydrophilic surface: 146.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00818427
CHEMBRIDGE-ZINC04981104