MMsINC Database Search


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MMsINC code: MMs02377061

Type: Ionized
Formula: C₂₁H₂₆N₃O₄+

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C21H25N3O4/c1-16-9-10-18(21(25)22-11-14-23-12-5-6-13-23)19(24(26)27)20(16)28-15-17-7-3-2-4-8-17/h2-4,7-10H,5-6,11-15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3625 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.72587	SlogP: 2.15712	Reactive groups: 0

Topological Properties
Globularity: 0.0283168	Sterimol/B1: 2.30382	Sterimol/B2: 2.80622	Sterimol/B3: 4.59678
Sterimol/B4: 7.67656	Sterimol/L: 20.5989

Surface and Volume Properties
Accessible surface: 675.758	Positive charged surface: 440.745	Negative charged surface: 235.013	Volume: 376.125
Hydrophobic surface: 544.309	Hydrophilic surface: 131.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02377060
NCID-ZINC01873305