MMsINC Database Search


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MMsINC code: MMs00386773

Type: Ionized
Formula: C₂₁H₂₁N₄O₅+

SMILES:

O1c2c(cccc2)C(Nc2ccccc2C(=O)N2CC[NH+](CC2)C)=C([N+](=O)[O-])
C1=O

InChI:

InChI=1/C21H20N4O5/c1-23-10-12-24(13-11-23)20(26)14-6-2-4-8-16(14)22-18-15-7-3-5-9-17(15)30-21(27)19(18)25(28)29/h2-9,22H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.611 kcal/mol

Physical Properties
Molecular Weight: 409.422 g/mol	logS: -5.31609	SlogP: 0.6335	Reactive groups: 1

Topological Properties
Globularity: 0.218467	Sterimol/B1: 2.09429	Sterimol/B2: 4.68668	Sterimol/B3: 5.43836
Sterimol/B4: 9.54955	Sterimol/L: 14.7295

Surface and Volume Properties
Accessible surface: 622.24	Positive charged surface: 399.689	Negative charged surface: 222.551	Volume: 374.125
Hydrophobic surface: 450.667	Hydrophilic surface: 171.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00386772
ASINEX-ZINC04859535