MMsINC Database Search


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

MMsINC code: MMs00822681

Type: Ionized
Formula: C₁₉H₂₅N₃O₄+2

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H23N3O4/c1-26-18-12-16(11-17(19(18)23)22(24)25)14-21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.328 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.50084	SlogP: 0.3254	Reactive groups: 0

Topological Properties
Globularity: 0.137538	Sterimol/B1: 2.55645	Sterimol/B2: 4.24081	Sterimol/B3: 5.87701
Sterimol/B4: 8.07811	Sterimol/L: 16.488

Surface and Volume Properties
Accessible surface: 628.853	Positive charged surface: 442.463	Negative charged surface: 186.39	Volume: 347.875
Hydrophobic surface: 484.419	Hydrophilic surface: 144.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00822680
CHEMBRIDGE-ZINC04990285