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MMsINC code: MMs00853350

Type: Ionized
Formula: C₁₈H₃₀N₃O₂+

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCC[NH+]1CCCCC1CC

InChI:

InChI=1/C18H29N3O2/c1-5-15-8-6-7-10-21(15)11-9-19-18(23)17-12(2)16(14(4)22)13(3)20-17/h15,20H,5-11H2,1-4H3,(H,19,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9038 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -2.06991	SlogP: 1.41134	Reactive groups: 0

Topological Properties
Globularity: 0.0453173	Sterimol/B1: 2.56172	Sterimol/B2: 3.3098	Sterimol/B3: 3.62935
Sterimol/B4: 7.36777	Sterimol/L: 17.4874

Surface and Volume Properties
Accessible surface: 608.855	Positive charged surface: 439.464	Negative charged surface: 169.391	Volume: 339.375
Hydrophobic surface: 478.934	Hydrophilic surface: 129.921

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

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Parent related molecule:

MMs00853349
CHEMDIV-ZINC00429532