MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00397722

Type: Ionized
Formula: C₂₀H₂₃N₆O₃+

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C[NH+]1CCC(n2nnc3cc(ccc23)C)CC1

InChI:

InChI=1/C20H22N6O3/c1-14-6-7-18-17(12-14)22-23-25(18)15-8-10-24(11-9-15)13-20(27)21-16-4-2-3-5-19(16)26(28)29/h2-7,12,15H,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)=77.4713 kcal/mol

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

Topological Properties
Globularity: 0.0326399	Sterimol/B1: 2.40818	Sterimol/B2: 4.51966	Sterimol/B3: 4.70356
Sterimol/B4: 4.7432	Sterimol/L: 21.3397

Surface and Volume Properties
Accessible surface: 668.598	Positive charged surface: 382.664	Negative charged surface: 285.934	Volume: 369.125
Hydrophobic surface: 499.658	Hydrophilic surface: 168.94

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:

MMs00397721
ASINEX-ZINC04895346