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MMsINC code: MMs02839911

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

Oc1cc2N(CC([NH+]3CCCCC3)C)C(=O)CCc2cc1

InChI:

InChI=1/C17H24N2O2/c1-13(18-9-3-2-4-10-18)12-19-16-11-15(20)7-5-14(16)6-8-17(19)21/h5,7,11,13,20H,2-4,6,8-10,12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3426 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -2.13968	SlogP: 1.12867	Reactive groups: 0

Topological Properties
Globularity: 0.0985808	Sterimol/B1: 2.10942	Sterimol/B2: 3.3634	Sterimol/B3: 3.68745
Sterimol/B4: 7.72954	Sterimol/L: 14.5661

Surface and Volume Properties
Accessible surface: 521.818	Positive charged surface: 391.506	Negative charged surface: 130.312	Volume: 297.375
Hydrophobic surface: 435.776	Hydrophilic surface: 86.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02839910
PUBCHEM-ZINC01997192