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MMsINC code: MMs00941560

Type: Ionized
Formula: C₁₇H₃₄N₃O₂+

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NCCC[NH+](CCC)CCC

InChI:

InChI=1/C17H33N3O2/c1-5-11-19(12-6-2)13-7-10-18-17(22)15-8-9-16(21)20(15)14(3)4/h14-15H,5-13H2,1-4H3,(H,18,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2038 kcal/mol

Physical Properties
Molecular Weight: 312.478 g/mol	logS: -1.84987	SlogP: 0.597	Reactive groups: 0

Topological Properties
Globularity: 0.117944	Sterimol/B1: 3.47395	Sterimol/B2: 3.54366	Sterimol/B3: 4.92391
Sterimol/B4: 7.36879	Sterimol/L: 16.4697

Surface and Volume Properties
Accessible surface: 618.29	Positive charged surface: 476.705	Negative charged surface: 141.585	Volume: 348.125
Hydrophobic surface: 464.77	Hydrophilic surface: 153.52

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:

MMs00941559
CHEMDIV-ZINC04676523