MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01143803

Type: Ionized
Formula: C₁₈H₃₀N₃O₃+

SMILES:

o1cc(cc1)C(=O)N(C(C)C)CCC(=O)NCC[NH+]1CCCCC1

InChI:

InChI=1/C18H29N3O3/c1-15(2)21(18(23)16-7-13-24-14-16)11-6-17(22)19-8-12-20-9-4-3-5-10-20/h7,13-15H,3-6,8-12H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5542 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -2.36023	SlogP: 0.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0649081	Sterimol/B1: 2.45374	Sterimol/B2: 2.83588	Sterimol/B3: 5.28249
Sterimol/B4: 8.68991	Sterimol/L: 17.1426

Surface and Volume Properties
Accessible surface: 646.415	Positive charged surface: 464.575	Negative charged surface: 181.841	Volume: 351.375
Hydrophobic surface: 505.186	Hydrophilic surface: 141.229

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

search links for this molecule:

Parent related molecule:

MMs01143802
COMGENEX-ZINC04513345