MMsINC Database Search


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

MMsINC code: MMs00438168

Type: Ionized
Formula: C₂₀H₂₄N₃O₅+

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CC[NH+](CC1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O5/c1-27-18-9-5-7-16(19(18)28-2)20(24)22-12-10-21(11-13-22)14-15-6-3-4-8-17(15)23(25)26/h3-9H,10-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.318 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.10625	SlogP: 1.4193	Reactive groups: 0

Topological Properties
Globularity: 0.138208	Sterimol/B1: 2.567	Sterimol/B2: 4.80843	Sterimol/B3: 4.89936
Sterimol/B4: 8.00781	Sterimol/L: 15.9662

Surface and Volume Properties
Accessible surface: 643.802	Positive charged surface: 447.221	Negative charged surface: 196.581	Volume: 365.75
Hydrophobic surface: 535.95	Hydrophilic surface: 107.852

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00438167
ASINEX-ZINC05022467