MMsINC Database Search


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

MMsINC code: MMs02502552

Type: Neutral
Formula: C₂₅H₂₅N₄O₃+

SMILES:

O=C(NCC[N+](Cc1ccc([N+](=O)[O-])cc1)(C)C)c1c2nc3c(cc2ccc1)cc
cc3

InChI:

InChI=1/C25H24N4O3/c1-29(2,17-18-10-12-21(13-11-18)28(31)32)15-14-26-25(30)22-8-5-7-20-16-19-6-3-4-9-23(19)27-24(20)22/h3-13,16H,14-15,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.725 kcal/mol

Physical Properties
Molecular Weight: 429.5 g/mol	logS: -6.29187	SlogP: 4.569	Reactive groups: 0

Topological Properties
Globularity: 0.0282351	Sterimol/B1: 2.41449	Sterimol/B2: 4.82493	Sterimol/B3: 5.54709
Sterimol/B4: 6.32431	Sterimol/L: 21.9667

Surface and Volume Properties
Accessible surface: 714.797	Positive charged surface: 413.456	Negative charged surface: 290.242	Volume: 412.25
Hydrophobic surface: 538.525	Hydrophilic surface: 176.272

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.