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MMsINC code: MMs03017889

Type: Ionized
Formula: C₁₅H₂₄N₃O₂+

SMILES:

O=C(NCc1ccccc1)C(NC(=O)C)CCCC[NH3+]

InChI:

InChI=1/C15H23N3O2/c1-12(19)18-14(9-5-6-10-16)15(20)17-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,20)(H,18,19)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4925 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -1.98322	SlogP: 0.4861	Reactive groups: 0

Topological Properties
Globularity: 0.0829693	Sterimol/B1: 2.30225	Sterimol/B2: 3.30928	Sterimol/B3: 3.75712
Sterimol/B4: 9.72768	Sterimol/L: 13.7975

Surface and Volume Properties
Accessible surface: 584.144	Positive charged surface: 419.412	Negative charged surface: 164.732	Volume: 293.125
Hydrophobic surface: 416.236	Hydrophilic surface: 167.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03017888
PUBCHEM-ZINC03589515