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MMsINC code: MMs02513194

Type: Ionized
Formula: C₂₀H₂₃N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNc1c2c(nc3c1cccc3)cccc2[N+](=O)[O-]

InChI:

InChI=1/C20H22N4O3/c25-24(26)18-8-3-7-17-19(18)20(15-5-1-2-6-16(15)22-17)21-9-4-10-23-11-13-27-14-12-23/h1-3,5-8H,4,9-14H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.981 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.77354	SlogP: 2.0133	Reactive groups: 0

Topological Properties
Globularity: 0.0516065	Sterimol/B1: 2.4721	Sterimol/B2: 3.58308	Sterimol/B3: 3.6323
Sterimol/B4: 9.85643	Sterimol/L: 16.2314

Surface and Volume Properties
Accessible surface: 611.955	Positive charged surface: 409.925	Negative charged surface: 193.033	Volume: 352.75
Hydrophobic surface: 480.92	Hydrophilic surface: 131.035

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

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Parent related molecule:

MMs02513193
NCID-ZINC05955729