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MMsINC code: MMs00386772

Type: Neutral
Formula: C₂₁H₂₀N₄O₅

SMILES:

O1c2c(cccc2)C(Nc2ccccc2C(=O)N2CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.112 kcal/mol

Physical Properties
Molecular Weight: 408.414 g/mol	logS: -5.34048	SlogP: 2.0506	Reactive groups: 1

Topological Properties
Globularity: 0.109105	Sterimol/B1: 3.53155	Sterimol/B2: 4.61325	Sterimol/B3: 4.76454
Sterimol/B4: 6.9731	Sterimol/L: 16.6074

Surface and Volume Properties
Accessible surface: 612.321	Positive charged surface: 390.827	Negative charged surface: 221.494	Volume: 362.5
Hydrophobic surface: 460.249	Hydrophilic surface: 152.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00386773
ASINEX-ZINC04859535