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MMsINC code: MMs00929116

Type: Ionized
Formula: C₁₉H₃₀N₃O₂+

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NCCC[NH+](CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9763 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -2.97911	SlogP: 1.2481	Reactive groups: 0

Topological Properties
Globularity: 0.0380022	Sterimol/B1: 2.27702	Sterimol/B2: 4.17203	Sterimol/B3: 5.10681
Sterimol/B4: 5.56758	Sterimol/L: 21.9572

Surface and Volume Properties
Accessible surface: 663.985	Positive charged surface: 510.931	Negative charged surface: 153.053	Volume: 354.875
Hydrophobic surface: 526.325	Hydrophilic surface: 137.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00929115
CHEMDIV-ZINC04143131