MMsINC Database Search


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MMsINC code: MMs00881297

Type: Ionized
Formula: C₁₇H₃₀N₃O₂+

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCC[NH+](CCCC)CC

InChI:

InChI=1/C17H29N3O2/c1-6-8-10-20(7-2)11-9-18-17(22)16-12(3)15(14(5)21)13(4)19-16/h19H,6-11H2,1-5H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9248 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -2.15819	SlogP: 1.26884	Reactive groups: 0

Topological Properties
Globularity: 0.0348429	Sterimol/B1: 2.51678	Sterimol/B2: 2.83767	Sterimol/B3: 4.06025
Sterimol/B4: 8.10432	Sterimol/L: 18.5088

Surface and Volume Properties
Accessible surface: 632.772	Positive charged surface: 459.533	Negative charged surface: 173.239	Volume: 336.625
Hydrophobic surface: 475.473	Hydrophilic surface: 157.299

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

search links for this molecule:

Parent related molecule:

MMs00881296
CHEMDIV-ZINC02490569