MMsINC Database Search


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MMsINC code: MMs01171510

Type: Neutral
Formula: C₁₈H₃₂N₃O₃+

SMILES:

o1c(C)c(cc1C)C(=O)N(CCCC)CCC(=O)NCC[NH+](C)C

InChI:

InChI=1/C18H31N3O3/c1-6-7-10-21(11-8-17(22)19-9-12-20(4)5)18(23)16-13-14(2)24-15(16)3/h13H,6-12H2,1-5H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6037 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.62264	SlogP: 0.78954	Reactive groups: 0

Topological Properties
Globularity: 0.0842224	Sterimol/B1: 2.22025	Sterimol/B2: 3.772	Sterimol/B3: 4.8232
Sterimol/B4: 8.87626	Sterimol/L: 18.4861

Surface and Volume Properties
Accessible surface: 693.797	Positive charged surface: 538.564	Negative charged surface: 155.233	Volume: 362.125
Hydrophobic surface: 533.261	Hydrophilic surface: 160.536

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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Ions/Tautomers related molecules

MMs01171511
COMGENEX-ZINC04951262