MMsINC Database Search


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

ASINEX-ZINC04909043

MMsINC code: MMs00402844

Type: Ionized
Formula: C₂₁H₂₅N₄O₄+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H24N4O4/c1-15-5-7-16(8-6-15)21(27)23-17-9-11-24(12-10-17)14-20(26)22-18-3-2-4-19(13-18)25(28)29/h2-8,13,17H,9-12,14H2,1H3,(H,22,26)(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5354 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.21747	SlogP: 1.31902	Reactive groups: 0

Topological Properties
Globularity: 0.0318634	Sterimol/B1: 3.32308	Sterimol/B2: 3.97684	Sterimol/B3: 4.19469
Sterimol/B4: 6.68227	Sterimol/L: 21.9859

Surface and Volume Properties
Accessible surface: 707.352	Positive charged surface: 420.489	Negative charged surface: 286.863	Volume: 382.5
Hydrophobic surface: 528.522	Hydrophilic surface: 178.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00402843
ASINEX-ZINC04909043