MMsINC Database Search


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

MMsINC code: MMs03436623

Type: Neutral
Formula: C₂₃H₂₃N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccc(N(C)C)cc1)-c1ccc
cc1)C

InChI:

InChI=1/C23H22N6O2/c1-25(2)16-10-12-17(13-11-16)29-18(15-8-6-5-7-9-15)14-28-19-20(24-22(28)29)26(3)23(31)27(4)21(19)30/h5-14H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.303 kcal/mol

Physical Properties
Molecular Weight: 415.477 g/mol	logS: -5.49728	SlogP: 2.9189	Reactive groups: 0

Topological Properties
Globularity: 0.0420474	Sterimol/B1: 1.98364	Sterimol/B2: 3.25914	Sterimol/B3: 3.55611
Sterimol/B4: 11.1683	Sterimol/L: 17.6084

Surface and Volume Properties
Accessible surface: 673.814	Positive charged surface: 514.014	Negative charged surface: 159.8	Volume: 393.25
Hydrophobic surface: 542.071	Hydrophilic surface: 131.743

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.