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MMsINC code: MMs02525099

Type: Ionized
Formula: C₁₉H₃₀N₃O₂+

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H29N3O2/c1-3-21(4-2)15-13-20-19(24)17-10-11-18(23)22(17)14-12-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,20,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7258 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -2.41951	SlogP: 0.26097	Reactive groups: 0

Topological Properties
Globularity: 0.0829315	Sterimol/B1: 2.70296	Sterimol/B2: 4.21113	Sterimol/B3: 4.78917
Sterimol/B4: 9.1677	Sterimol/L: 15.3796

Surface and Volume Properties
Accessible surface: 643.791	Positive charged surface: 448.146	Negative charged surface: 195.645	Volume: 356.375
Hydrophobic surface: 511.439	Hydrophilic surface: 132.352

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:

MMs02525098
NIH-ZINC02941115