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MMsINC code: MMs00397728

Type: Ionized
Formula: C₂₀H₂₃N₆O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C[NH+]1CCC(n2nnc3cc(ccc23)C)CC1

InChI:

InChI=1/C20H22N6O3/c1-14-2-7-19-18(12-14)22-23-25(19)16-8-10-24(11-9-16)13-20(27)21-15-3-5-17(6-4-15)26(28)29/h2-7,12,16H,8-11,13H2,1H3,(H,21,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2126 kcal/mol

Physical Properties
Molecular Weight: 395.443 g/mol	logS: -4.73713	SlogP: 1.60192	Reactive groups: 0

Topological Properties
Globularity: 0.0302611	Sterimol/B1: 2.4581	Sterimol/B2: 4.03385	Sterimol/B3: 4.49363
Sterimol/B4: 4.56147	Sterimol/L: 23.0282

Surface and Volume Properties
Accessible surface: 675.135	Positive charged surface: 385.21	Negative charged surface: 289.925	Volume: 369.5
Hydrophobic surface: 485.705	Hydrophilic surface: 189.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs00397727
ASINEX-ZINC04895351