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PUBCHEM-ZINC06923187

MMsINC code: MMs03903498

Type: Ionized
Formula: C₂₁H₂₇N₄O₅+

SMILES:

o1cccc1C([NH+]1CCCC1)CNC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)cc1

InChI:

InChI=1/C21H26N4O5/c26-21(22-15-19(20-4-3-11-30-20)23-7-1-2-8-23)16-5-6-17(18(14-16)25(27)28)24-9-12-29-13-10-24/h3-6,11,14,19H,1-2,7-10,12-13,15H2,(H,22,26)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5154 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.48548	SlogP: 1.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0588499	Sterimol/B1: 2.097	Sterimol/B2: 3.27947	Sterimol/B3: 4.11303
Sterimol/B4: 7.23389	Sterimol/L: 18.8928

Surface and Volume Properties
Accessible surface: 679.117	Positive charged surface: 468.978	Negative charged surface: 210.139	Volume: 391
Hydrophobic surface: 548.869	Hydrophilic surface: 130.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03903497
PUBCHEM-ZINC06923187