MMsINC Database Search


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

MMsINC code: MMs02067104

Type: Ionized
Formula: C₁₈H₂₈N₃O₃+

SMILES:

O=C(Nc1ccc(cc1)C(C)C)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C18H27N3O3/c1-13(2)14-4-6-15(7-5-14)19-17(22)12-16(18(23)24)21-10-8-20(3)9-11-21/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)(H,23,24)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2557 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.12538	SlogP: -2.3297	Reactive groups: 0

Topological Properties
Globularity: 0.0663697	Sterimol/B1: 2.60211	Sterimol/B2: 4.38161	Sterimol/B3: 5.05012
Sterimol/B4: 6.48202	Sterimol/L: 16.7334

Surface and Volume Properties
Accessible surface: 614.297	Positive charged surface: 453.287	Negative charged surface: 161.01	Volume: 344.125
Hydrophobic surface: 431.759	Hydrophilic surface: 182.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
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:

MMs02067103
IFLAB-ZINC04939518