MMsINC Database Search


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

MMsINC code: MMs02325400

Type: Neutral
Formula: C₂₀H₂₀N₄O₂+2

SMILES:

O=C(Nc1[n+](cccc1)C)c1ccc(cc1)C(=O)Nc1[n+](cccc1)C

InChI:

InChI=1/C20H18N4O2/c1-23-13-5-3-7-17(23)21-19(25)15-9-11-16(12-10-15)20(26)22-18-8-4-6-14-24(18)2/h3-14H,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.96 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -3.17034	SlogP: 2.5586	Reactive groups: 0

Topological Properties
Globularity: 0.00580864	Sterimol/B1: 2.19675	Sterimol/B2: 2.28988	Sterimol/B3: 2.72435
Sterimol/B4: 7.10115	Sterimol/L: 20.4267

Surface and Volume Properties
Accessible surface: 618.052	Positive charged surface: 419.911	Negative charged surface: 198.142	Volume: 337.125
Hydrophobic surface: 464.001	Hydrophilic surface: 154.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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:

Ions/Tautomers related molecules: no related molecules available.