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MMsINC code: MMs01694564

Type: Ionized
Formula: C₂₅H₂₇N₄O+

SMILES:

O=C(NCc1ccccc1C[NH+](C)C)c1cc2nc(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C25H26N4O/c1-18-27-23-15-19(13-14-24(23)29(18)22-11-5-4-6-12-22)25(30)26-16-20-9-7-8-10-21(20)17-28(2)3/h4-15H,16-17H2,1-3H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5744 kcal/mol

Physical Properties
Molecular Weight: 399.518 g/mol	logS: -5.27583	SlogP: 3.44122	Reactive groups: 0

Topological Properties
Globularity: 0.0610315	Sterimol/B1: 2.44069	Sterimol/B2: 3.95492	Sterimol/B3: 4.07173
Sterimol/B4: 8.8389	Sterimol/L: 17.6264

Surface and Volume Properties
Accessible surface: 700.85	Positive charged surface: 470.01	Negative charged surface: 230.841	Volume: 413.125
Hydrophobic surface: 606.873	Hydrophilic surface: 93.977

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:

Parent related molecule:

MMs01694563
ENAMINE-ZINC06657396