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MMsINC code: MMs02636726

Type: Ionized
Formula: C₁₈H₂₉N₃O₂+2

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CC[NH+](CC1)C1CC(CCC1)C

InChI:

InChI=1/C18H27N3O2/c1-15-3-2-4-18(13-15)20-11-9-19(10-12-20)14-16-5-7-17(8-6-16)21(22)23/h5-8,15,18H,2-4,9-14H2,1H3/p+2/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.76 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -4.03087	SlogP: 0.7233	Reactive groups: 0

Topological Properties
Globularity: 0.0902972	Sterimol/B1: 2.99547	Sterimol/B2: 3.94078	Sterimol/B3: 4.36749
Sterimol/B4: 4.85985	Sterimol/L: 17.7318

Surface and Volume Properties
Accessible surface: 586.897	Positive charged surface: 409.909	Negative charged surface: 176.988	Volume: 331.375
Hydrophobic surface: 450.783	Hydrophilic surface: 136.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs02636725
PUBCHEM-ZINC00178718