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MMsINC code: MMs00819362

Type: Ionized
Formula: C₂₁H₂₇N₄O₅+

SMILES:

O1CC[NH+](CC1)CCCNc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H26N4O5/c1-29-18-6-4-17(5-7-18)23-21(26)16-3-8-19(20(15-16)25(27)28)22-9-2-10-24-11-13-30-14-12-24/h3-8,15,22H,2,9-14H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.558 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.35869	SlogP: 1.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0166504	Sterimol/B1: 3.10583	Sterimol/B2: 3.54643	Sterimol/B3: 3.77553
Sterimol/B4: 7.06221	Sterimol/L: 24.4243

Surface and Volume Properties
Accessible surface: 728.57	Positive charged surface: 508.775	Negative charged surface: 219.795	Volume: 397.375
Hydrophobic surface: 560.032	Hydrophilic surface: 168.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Parent related molecule:

MMs00819361
CHEMBRIDGE-ZINC04984021