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MMsINC code: MMs02942151

Type: Ionized
Formula: C₁₅H₂₄N₃O₂+

SMILES:

O=C(NCc1ccc(cc1)C)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C15H23N3O2/c1-12-5-7-13(8-6-12)11-17-15(20)14(19)16-9-4-10-18(2)3/h5-8H,4,9-11H2,1-3H3,(H,16,19)(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9283 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -2.25277	SlogP: -0.47158	Reactive groups: 0

Topological Properties
Globularity: 0.0395608	Sterimol/B1: 2.51846	Sterimol/B2: 2.75284	Sterimol/B3: 4.41864
Sterimol/B4: 6.36	Sterimol/L: 19.225

Surface and Volume Properties
Accessible surface: 594.516	Positive charged surface: 451.415	Negative charged surface: 143.1	Volume: 295.75
Hydrophobic surface: 431.251	Hydrophilic surface: 163.265

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

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:

MMs02942150
PUBCHEM-ZINC02857795