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MMsINC code: MMs02257930

Type: Ionized
Formula: C₁₅H₂₄N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])CC(C)C)Cc1ccccc1

InChI:

InChI=1/C15H23N3O2/c1-10(2)8-12(16)15(20)18-13(14(17)19)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H2,17,19)(H,18,20)/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0943 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.09743	SlogP: -0.14423	Reactive groups: 0

Topological Properties
Globularity: 0.149594	Sterimol/B1: 2.47744	Sterimol/B2: 4.3024	Sterimol/B3: 5.13087
Sterimol/B4: 7.33407	Sterimol/L: 13.2646

Surface and Volume Properties
Accessible surface: 529.181	Positive charged surface: 366.955	Negative charged surface: 162.226	Volume: 291
Hydrophobic surface: 327.955	Hydrophilic surface: 201.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02257929
NCID-ZINC01605751