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MMsINC code: MMs00818427

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](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/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8507 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.90508	SlogP: 2.6023	Reactive groups: 0

Topological Properties
Globularity: 0.0516835	Sterimol/B1: 2.3415	Sterimol/B2: 2.43388	Sterimol/B3: 5.04211
Sterimol/B4: 6.58008	Sterimol/L: 20.7286

Surface and Volume Properties
Accessible surface: 635.619	Positive charged surface: 420.562	Negative charged surface: 215.057	Volume: 355
Hydrophobic surface: 481.35	Hydrophilic surface: 154.269

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

MMs00818426
CHEMBRIDGE-ZINC04981104