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MMsINC code: MMs00715127

Type: Ionized
Formula: C₂₀H₂₁N₄O₅+

SMILES:

O=C(N1CC[NH+](CC1)C\C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](
=O)[O-]

InChI:

InChI=1/C20H20N4O5/c25-20(18-9-8-17(23(26)27)15-19(18)24(28)29)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.21 kcal/mol

Physical Properties
Molecular Weight: 397.411 g/mol	logS: -5.30154	SlogP: 1.5571	Reactive groups: 0

Topological Properties
Globularity: 0.0945423	Sterimol/B1: 3.51707	Sterimol/B2: 3.52322	Sterimol/B3: 5.08472
Sterimol/B4: 7.76271	Sterimol/L: 17.7767

Surface and Volume Properties
Accessible surface: 665.11	Positive charged surface: 357.95	Negative charged surface: 307.16	Volume: 364.375
Hydrophobic surface: 453.787	Hydrophilic surface: 211.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00715126
CHEMBRIDGE-ZINC02749772