MMsINC Database Search


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

MMsINC code: MMs02087750

Type: Ionized
Formula: C₁₄H₁₉FN₃O₃+

SMILES:

Fc1cc(NC(=O)CC([NH+]2CC[NH2+]CC2)C(=O)[O-])ccc1

InChI:

InChI=1/C14H18FN3O3/c15-10-2-1-3-11(8-10)17-13(19)9-12(14(20)21)18-6-4-16-5-7-18/h1-3,8,12,16H,4-7,9H2,(H,17,19)(H,20,21)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9626 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -1.78505	SlogP: -3.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0999736	Sterimol/B1: 2.50484	Sterimol/B2: 3.46189	Sterimol/B3: 4.26673
Sterimol/B4: 7.44094	Sterimol/L: 14.6396

Surface and Volume Properties
Accessible surface: 520.181	Positive charged surface: 343.152	Negative charged surface: 177.028	Volume: 273.375
Hydrophobic surface: 359.547	Hydrophilic surface: 160.634

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:

MMs02087749
IFLAB-ZINC05258697